1-(4,6-dimethylpyrimidin-2-yl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidin-4-amine

• ChemBase编号: 502778
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c1(N2CCC(NCc3ccc(n4ncnc4)cc3)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C20H25N7/c1-15-11-16(2)25-20(24-15)26-9-7-18(8-10-26)22-12-17-3-5-19(6-4-17)27-14-21-13-23-27/h3-6,11,13-14,18,22H,7-10,12H2,1-2H3
• InChIKey: NHBSFWPWQMSOAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylpyrimidin-2-yl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidin-4-amine
• IUPAC传统名: 1-(4,6-dimethylpyrimidin-2-yl)-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}piperidin-4-amine
• 别名: 1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4502358
• LogD (pH = 7.4): -0.4174578
• Log P: 1.8668358
• 摩尔折射率: 108.5847 cm^3
• 极化性: 40.838787 Å^3
• 极化表面积: 71.76 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: 2.89
• LOG S: -3.31
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5