N-[2-({[1-(2-carbamoylethyl)-1H-indol-3-yl]methyl}amino)ethyl]pyridine-3-carboxamide

• ChemBase编号: 404399
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(cc(c2c1cccc2)CNCCNC(=O)c1cnccc1)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCCNC(=O)c1cccnc1
• InChI: InChI=1S/C20H23N5O2/c21-19(26)7-11-25-14-16(17-5-1-2-6-18(17)25)13-23-9-10-24-20(27)15-4-3-8-22-12-15/h1-6,8,12,14,23H,7,9-11,13H2,(H2,21,26)(H,24,27)
• InChIKey: ORIHKBYGMJGCPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({[1-(2-carbamoylethyl)-1H-indol-3-yl]methyl}amino)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-({[1-(2-carbamoylethyl)indol-3-yl]methyl}amino)ethyl]pyridine-3-carboxamide
• 别名: N-[2-({[1-(3-amino-3-oxopropyl)-1H-indol-3-yl]methyl}amino)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.829282
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.67712
• LogD (pH = 7.4): -1.3023208
• Log P: 0.42045096
• 摩尔折射率: 103.8026 cm^3
• 极化性: 40.840958 Å^3
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.19
• LOG S: -2.88
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 9