N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine

• ChemBase编号: 773167
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: c1(n(cnn1)C)C(NC1CCN(c2cc(c3nc(ncc3)C)ccc2)CC1)C
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)N1CCC(CC1)NC(c1nncn1C)C
• InChI: InChI=1S/C21H27N7/c1-15(21-26-23-14-27(21)3)24-18-8-11-28(12-9-18)19-6-4-5-17(13-19)20-7-10-22-16(2)25-20/h4-7,10,13-15,18,24H,8-9,11-12H2,1-3H3
• InChIKey: ZPIZQKMMOKAFND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• 别名: 1-[3-(2-methyl-4-pyrimidinyl)phenyl]-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.50642663
• LogD (pH = 7.4): 1.2351232
• Log P: 1.8122416
• 摩尔折射率: 113.1971 cm^3
• 极化性: 43.38194 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: 0.91
• LOG S: -1.73
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5