4-(4-{[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide

• ChemBase编号: 367144
• 分子式: C19H20N6OS
• 平均质量: 380.4667
• 单一同位素质量: 380.14193029
• SMILES: n1c(c2c(nc1c1ccc(C(=O)N)cc1)CNCC2)NCc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CNc1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H20N6OS/c1-11-23-14(10-27-11)8-22-19-15-6-7-21-9-16(15)24-18(25-19)13-4-2-12(3-5-13)17(20)26/h2-5,10,21H,6-9H2,1H3,(H2,20,26)(H,22,24,25)
• InChIKey: NMRLORIVMATHMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• IUPAC传统名: 4-(4-{[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• 别名: 4-(4-{[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.997837
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.80303895
• LogD (pH = 7.4): 0.9533172
• Log P: 1.7508758
• 摩尔折射率: 117.494 cm^3
• 极化性: 39.99789 Å^3
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.25
• LOG S: -3.5
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5