N,2-dimethyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 400212
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)C1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN(C(=O)C1Cc2ccccc2CN1C)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C21H22N4O2/c1-24-12-15-8-4-3-7-14(15)11-18(24)21(27)25(2)13-19-22-17-10-6-5-9-16(17)20(26)23-19/h3-10,18H,11-13H2,1-2H3,(H,22,23,26)
• InChIKey: ITFCCHPUOVHHBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N,2-dimethyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.650096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15848967
• LogD (pH = 7.4): 1.5828185
• Log P: 1.7596498
• 摩尔折射率: 106.1866 cm^3
• 极化性: 39.46508 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.31
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3