1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidin-4-amine

• ChemBase编号: 791108
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: n12c(nnc1cccc2)CNC1CCN(c2nc(nc(c2)C)C(C)C)CC1
• Canonical SMILES: Cc1cc(nc(n1)C(C)C)N1CCC(CC1)NCc1nnc2n1cccc2
• InChI: InChI=1S/C20H27N7/c1-14(2)20-22-15(3)12-18(23-20)26-10-7-16(8-11-26)21-13-19-25-24-17-6-4-5-9-27(17)19/h4-6,9,12,14,16,21H,7-8,10-11,13H2,1-3H3
• InChIKey: UPTUEJWUGBVRHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidin-4-amine
• IUPAC传统名: 1-(2-isopropyl-6-methylpyrimidin-4-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidin-4-amine
• 别名: 1-(2-isopropyl-6-methylpyrimidin-4-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4849498
• LogD (pH = 7.4): 1.374151
• Log P: 2.1749043
• 摩尔折射率: 110.0723 cm^3
• 极化性: 40.40167 Å^3
• 极化表面积: 71.24 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: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.85
• 极化表面积: 71.24 Å^2
• 可自由旋转的化学键: 5