1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperidin-4-amine

• ChemBase编号: 496302
• 分子式: C21H31N7
• 平均质量: 381.51774
• 单一同位素质量: 381.26409403
• SMILES: n1c(nc(cc1N1CCC(NCc2ncc(nc2)C)CC1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCc1cnc(cn1)C
• InChI: InChI=1S/C21H31N7/c1-3-17-12-20(26-21(25-17)28-8-4-5-9-28)27-10-6-18(7-11-27)24-15-19-14-22-16(2)13-23-19/h12-14,18,24H,3-11,15H2,1-2H3
• InChIKey: WMDAZGVWJIVEON-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-[(5-methylpyrazin-2-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperidin-4-amine
• 别名: 1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-[(5-methylpyrazin-2-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.3561406
• LogD (pH = 7.4): 0.69502825
• Log P: 1.9224987
• 摩尔折射率: 113.1229 cm^3
• 极化性: 42.465958 Å^3
• 极化表面积: 70.07 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: 2.6
• LOG S: -3.19
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 6