N-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine

• ChemBase编号: 463258
• 分子式: C19H22ClN5
• 平均质量: 355.86448
• 单一同位素质量: 355.15637341
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CNC1CN(c2ncccn2)CCC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)CNC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H22ClN5/c1-13-16-10-14(20)5-6-17(16)24-18(13)11-23-15-4-2-9-25(12-15)19-21-7-3-8-22-19/h3,5-8,10,15,23-24H,2,4,9,11-12H2,1H3
• InChIKey: WXGILPCMKHCNLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC传统名: N-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine
• 别名: N-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(2-pyrimidinyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 16.656796
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.72386736
• LogD (pH = 7.4): 2.1316884
• Log P: 3.7984288
• 摩尔折射率: 102.4551 cm^3
• 极化性: 39.951687 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.94
• LOG S: -5.12
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 4