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

• ChemBase编号: 510449
• 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)CCNC(=O)C1N(Cc2c(C1)cccc2)C
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C21H22N4O2/c1-25-13-15-7-3-2-6-14(15)12-18(25)21(27)22-11-10-19-23-17-9-5-4-8-16(17)20(26)24-19/h2-9,18H,10-13H2,1H3,(H,22,27)(H,23,24,26)
• InChIKey: NLDZOMFJXIRDER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.896984
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15463035
• LogD (pH = 7.4): 1.5922216
• Log P: 1.7729864
• 摩尔折射率: 105.9893 cm^3
• 极化性: 39.46524 Å^3
• 极化表面积: 73.8 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: 2
• Log P: 1.41
• LOG S: -3.05
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4