2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(pyridin-2-yl)pyrimidine

• ChemBase编号: 742291
• 分子式: C17H19N7
• 平均质量: 321.37966
• 单一同位素质量: 321.17019364
• SMILES: c1(nc(c2ncccc2)ccn1)N1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: Cn1cnnc1C1CCN(CC1)c1nccc(n1)c1ccccn1
• InChI: InChI=1S/C17H19N7/c1-23-12-20-22-16(23)13-6-10-24(11-7-13)17-19-9-5-15(21-17)14-4-2-3-8-18-14/h2-5,8-9,12-13H,6-7,10-11H2,1H3
• InChIKey: JEDVETLTSQFXGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(pyridin-2-yl)pyrimidine
• 别名: 2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]-4-(2-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5727234
• LogD (pH = 7.4): 1.5753073
• Log P: 1.5753402
• 摩尔折射率: 93.6368 cm^3
• 极化性: 35.4268 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.54
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 3