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

• ChemBase编号: 777188
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: n12c(nnc1cccc2)CNC1CCN(c2nc(cc(n2)C)C)CC1
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)NCc1nnc2n1cccc2
• InChI: InChI=1S/C18H23N7/c1-13-11-14(2)21-18(20-13)24-9-6-15(7-10-24)19-12-17-23-22-16-5-3-4-8-25(16)17/h3-5,8,11,15,19H,6-7,9-10,12H2,1-2H3
• InChIKey: KXTGZCDVSYFPBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylpyrimidin-2-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidin-4-amine
• IUPAC传统名: 1-(4,6-dimethylpyrimidin-2-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidin-4-amine
• 别名: 1-(4,6-dimethylpyrimidin-2-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): -2.2115574
• LogD (pH = 7.4): -0.36186117
• Log P: 0.3665554
• 摩尔折射率: 100.4705 cm^3
• 极化性: 36.72354 Å^3
• 极化表面积: 71.24 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: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.95
• 极化表面积: 71.24 Å^2
• 可自由旋转的化学键: 4