N,N-diethyl-3-({[(3-methyl-1H-indol-2-yl)methyl]amino}methyl)pyridin-2-amine

• ChemBase编号: 787110
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: [nH]1c(c(c2c1cccc2)C)CNCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNCc1[nH]c2c(c1C)cccc2)CC
• InChI: InChI=1S/C20H26N4/c1-4-24(5-2)20-16(9-8-12-22-20)13-21-14-19-15(3)17-10-6-7-11-18(17)23-19/h6-12,21,23H,4-5,13-14H2,1-3H3
• InChIKey: YLYXQZUZSSJXMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-({[(3-methyl-1H-indol-2-yl)methyl]amino}methyl)pyridin-2-amine
• IUPAC传统名: N,N-diethyl-3-({[(3-methyl-1H-indol-2-yl)methyl]amino}methyl)pyridin-2-amine
• 别名: N,N-diethyl-3-({[(3-methyl-1H-indol-2-yl)methyl]amino}methyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 16.771376
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4093322
• LogD (pH = 7.4): 3.1826205
• Log P: 3.9866972
• 摩尔折射率: 102.0062 cm^3
• 极化性: 39.7924 Å^3
• 极化表面积: 43.95 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: 2
• 质子供体: 2
• Log P: 3.38
• LOG S: -4.04
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 4