N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}quinolin-3-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 402997
• 分子式: C30H31N5O3S
• 平均质量: 541.66384
• 单一同位素质量: 541.21476088
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(Cc1nc(sc1)C)C)CN(C(=O)CC1NC(=O)c2c1cccc2)C1CC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)CC1NC(=O)c2c1cccc2)C1CC1)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C30H31N5O3S/c1-18-31-21(17-39-18)16-34(2)29-20(12-19-8-11-23(38-3)13-26(19)32-29)15-35(22-9-10-22)28(36)14-27-24-6-4-5-7-25(24)30(37)33-27/h4-8,11-13,17,22,27H,9-10,14-16H2,1-3H3,(H,33,37)
• InChIKey: PBZGZPNQIMVMEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}quinolin-3-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}quinolin-3-yl)methyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-3-quinolinyl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.240742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2034612
• LogD (pH = 7.4): 3.682656
• Log P: 3.694287
• 摩尔折射率: 151.3474 cm^3
• 极化性: 58.45918 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.36
• LOG S: -4.4
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8