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

• ChemBase编号: 334621
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: n1(cc(c2c1cccc2)CNCCc1nc2c(c(n1)C)CCCC2)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C23H29N5O/c1-16-18-6-2-4-8-20(18)27-23(26-16)10-12-25-14-17-15-28(13-11-22(24)29)21-9-5-3-7-19(17)21/h3,5,7,9,15,25H,2,4,6,8,10-14H2,1H3,(H2,24,29)
• InChIKey: NBTDZMLQCSXLNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.568985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.55126345
• LogD (pH = 7.4): 0.62621725
• Log P: 2.731622
• 摩尔折射率: 115.0323 cm^3
• 极化性: 45.301495 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.26
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 8