N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase编号: 558815
• 分子式: C25H33N5O
• 平均质量: 419.56242
• 单一同位素质量: 419.2685107
• SMILES: c1(nc(C(=O)N(CC2N(Cc3c(C2)cccc3)C)C)c2c(n1)CCCC2)N1CCCC1
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1nc(nc2c1CCCC2)N1CCCC1)C
• InChI: InChI=1S/C25H33N5O/c1-28-16-19-10-4-3-9-18(19)15-20(28)17-29(2)24(31)23-21-11-5-6-12-22(21)26-25(27-23)30-13-7-8-14-30/h3-4,9-10,20H,5-8,11-17H2,1-2H3
• InChIKey: ITDHIQCHBCCQKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydro-4-quinazolinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0444098
• LogD (pH = 7.4): 3.705572
• Log P: 4.095149
• 摩尔折射率: 125.8076 cm^3
• 极化性: 47.07421 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.14
• LOG S: -3.48
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4