1-(2-methyl-6-propylpyrimidin-4-yl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]piperidin-4-amine

• ChemBase编号: 452886
• 分子式: C18H29N7
• 平均质量: 343.46976
• 单一同位素质量: 343.24844396
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(NC(Cn2ncnc2)C)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NC(Cn1cncn1)C
• InChI: InChI=1S/C18H29N7/c1-4-5-17-10-18(23-15(3)22-17)24-8-6-16(7-9-24)21-14(2)11-25-13-19-12-20-25/h10,12-14,16,21H,4-9,11H2,1-3H3
• InChIKey: RFIXBEVEYYWDGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-6-propylpyrimidin-4-yl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]piperidin-4-amine
• IUPAC传统名: 1-(2-methyl-6-propylpyrimidin-4-yl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]piperidin-4-amine
• 别名: 1-(2-methyl-6-propylpyrimidin-4-yl)-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.525591
• LogD (pH = 7.4): -0.41075522
• Log P: 2.0717113
• 摩尔折射率: 112.6499 cm^3
• 极化性: 37.856724 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.75
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7