N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-1,3,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 715169
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)NC1c2c(nc(nc2)N(C)C)CCC1
• Canonical SMILES: O=C(c1c(C)c2c(n1C)c(C)ccc2)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C22H27N5O/c1-13-8-6-9-15-14(2)20(27(5)19(13)15)21(28)24-17-10-7-11-18-16(17)12-23-22(25-18)26(3)4/h6,8-9,12,17H,7,10-11H2,1-5H3,(H,24,28)
• InChIKey: SFOOQZINNTXQOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-1,3,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-1,3,7-trimethylindole-2-carboxamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-1,3,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.72911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.760175
• LogD (pH = 7.4): 3.7672546
• Log P: 3.7673457
• 摩尔折射率: 113.3857 cm^3
• 极化性: 42.847073 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.84
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3