[(3-methyl-1H-indol-2-yl)methyl]({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine

• ChemBase编号: 770241
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: c1([nH]c2c(c1C)cccc2)CNC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NCc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C22H23N5/c1-14-18-6-4-5-7-20(18)27-21(14)13-24-15(2)19-12-25-22(26-16(19)3)17-8-10-23-11-9-17/h4-12,15,24,27H,13H2,1-3H3
• InChIKey: CVGOIRBXOFGAEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methyl-1H-indol-2-yl)methyl]({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine
• IUPAC传统名: [(3-methyl-1H-indol-2-yl)methyl]({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine
• 别名: N-[(3-methyl-1H-indol-2-yl)methyl]-1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethanamine

理论计算性质

JChem

• Acid pKa: 16.771172
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8743789
• LogD (pH = 7.4): 2.62906
• Log P: 3.520017
• 摩尔折射率: 118.8526 cm^3
• 极化性: 43.386757 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -4.83
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5