N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-indole-3-carboxamide

• ChemBase编号: 365628
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(c[nH]c2c1cccc2)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CNC(=O)c2c[nH]c3c2cccc3)nc2c1CCCC2
• InChI: InChI=1S/C19H20N4O/c1-12-13-6-2-5-9-17(13)23-18(22-12)11-21-19(24)15-10-20-16-8-4-3-7-14(15)16/h3-4,7-8,10,20H,2,5-6,9,11H2,1H3,(H,21,24)
• InChIKey: JHXKFNIFSZHUQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-indole-3-carboxamide
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-indole-3-carboxamide
• 别名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.402887
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8713055
• LogD (pH = 7.4): 2.871436
• Log P: 2.871442
• 摩尔折射率: 93.5571 cm^3
• 极化性: 36.266445 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 3.19
• LOG S: -4.26
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3