1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine

• ChemBase编号: 437848
• 分子式: C20H32N8
• 平均质量: 384.52168
• 单一同位素质量: 384.27499306
• SMILES: n1c(nc(cc1N1CCC(NC(c2n(cnn2)C)C)CC1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NC(c1nncn1C)C
• InChI: InChI=1S/C20H32N8/c1-4-16-13-18(24-20(23-16)28-9-5-6-10-28)27-11-7-17(8-12-27)22-15(2)19-25-21-14-26(19)3/h13-15,17,22H,4-12H2,1-3H3
• InChIKey: MUZYQFCKTLCOLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine
• 别名: 1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0248969
• LogD (pH = 7.4): 1.0178744
• Log P: 1.9316866
• 摩尔折射率: 115.256 cm^3
• 极化性: 42.037094 Å^3
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.0
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 6