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

• ChemBase编号: 746711
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)[C@@H]1NCc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)[C@@H]1NCc2c(C1)cccc2)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H20N4O2/c1-24(12-18-22-16-9-5-4-8-15(16)19(25)23-18)20(26)17-10-13-6-2-3-7-14(13)11-21-17/h2-9,17,21H,10-12H2,1H3,(H,22,23,25)/t17-/m1/s1
• InChIKey: IPFKUJNAZZYSRE-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3R)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• 别名: (3R)-N-methyl-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: 9.656584
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.96782887
• LogD (pH = 7.4): 0.7555264
• Log P: 1.2670323
• 摩尔折射率: 100.8919 cm^3
• 极化性: 37.62421 Å^3
• 极化表面积: 73.8 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: 2
• Log P: 1.05
• LOG S: -2.64
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3