3-[3-({[2-(pyridin-4-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase编号: 702520
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1(cc(c2c1cccc2)CNCCc1ccncc1)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCCc1ccncc1
• InChI: InChI=1S/C19H22N4O/c20-19(24)8-12-23-14-16(17-3-1-2-4-18(17)23)13-22-11-7-15-5-9-21-10-6-15/h1-6,9-10,14,22H,7-8,11-13H2,(H2,20,24)
• InChIKey: GWMYQMIVUKKMBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-({[2-(pyridin-4-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC传统名: 3-[3-({[2-(pyridin-4-yl)ethyl]amino}methyl)indol-1-yl]propanamide
• 别名: 3-(3-{[(2-pyridin-4-ylethyl)amino]methyl}-1H-indol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.568985
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8744155
• LogD (pH = 7.4): -0.8873554
• Log P: 1.557548
• 摩尔折射率: 95.1061 cm^3
• 极化性: 37.964005 Å^3
• 极化表面积: 72.94 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: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -1.5
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 8