2-[2-methyl-3-({[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amino}methyl)-1H-indol-1-yl]acetamide

• ChemBase编号: 526064
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: n1(c(c(c2c1cccc2)CNCCc1nc2c(c(n1)C)CCCC2)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C23H29N5O/c1-15-17-7-3-5-9-20(17)27-23(26-15)11-12-25-13-19-16(2)28(14-22(24)29)21-10-6-4-8-18(19)21/h4,6,8,10,25H,3,5,7,9,11-14H2,1-2H3,(H2,24,29)
• InChIKey: KTBAUNXNEOPTAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-3-({[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amino}methyl)-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[2-methyl-3-({[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amino}methyl)indol-1-yl]acetamide
• 别名: 2-[2-methyl-3-({[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amino}methyl)-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.223082
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5925799
• LogD (pH = 7.4): 0.55388165
• Log P: 2.6973665
• 摩尔折射率: 115.4826 cm^3
• 极化性: 45.22013 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.43
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7