N-(1H-indol-4-ylmethyl)-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

• ChemBase编号: 324980
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: c1(c2nc(ncc2C)NCc2c3c([nH]cc3)ccc2)n(ncc1)C
• Canonical SMILES: Cc1cnc(nc1c1ccnn1C)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C18H18N6/c1-12-10-20-18(23-17(12)16-7-9-22-24(16)2)21-11-13-4-3-5-15-14(13)6-8-19-15/h3-10,19H,11H2,1-2H3,(H,20,21,23)
• InChIKey: DHAPKMUWKKTEEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-4-ylmethyl)-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
• IUPAC传统名: N-(1H-indol-4-ylmethyl)-5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-amine
• 别名: N-(1H-indol-4-ylmethyl)-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.0470295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9154825
• LogD (pH = 7.4): 2.91885
• Log P: 2.9188929
• 摩尔折射率: 107.1475 cm^3
• 极化性: 37.65069 Å^3
• 极化表面积: 71.42 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: 2.76
• LOG S: -3.88
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4