4-[(2-hydroxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide

• ChemBase编号: 680098
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)c1cc(NCC(O)C)ccn1
• Canonical SMILES: CC(CNc1ccnc(c1)C(=O)NCCc1c[nH]c2c1cccc2)O
• InChI: InChI=1S/C19H22N4O2/c1-13(24)11-22-15-7-9-20-18(10-15)19(25)21-8-6-14-12-23-17-5-3-2-4-16(14)17/h2-5,7,9-10,12-13,23-24H,6,8,11H2,1H3,(H,20,22)(H,21,25)
• InChIKey: LRWJUIGVKGVDNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-hydroxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide
• IUPAC传统名: 4-[(2-hydroxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide
• 别名: 4-[(2-hydroxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.506226
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.4480509
• LogD (pH = 7.4): 1.5257908
• Log P: 1.5268875
• 摩尔折射率: 98.8632 cm^3
• 极化性: 38.027016 Å^3
• 极化表面积: 90.04 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: 3
• 质子供体: 4
• Log P: 2.0
• LOG S: -3.38
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 7