4-methyl-2-propyl-6-[4-(pyrrolidin-1-yl)piperidin-1-yl]pyrimidine

• ChemBase编号: 654151
• 分子式: C17H28N4
• 平均质量: 288.43102
• 单一同位素质量: 288.23139692
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(N2CCCC2)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C17H28N4/c1-3-6-16-18-14(2)13-17(19-16)21-11-7-15(8-12-21)20-9-4-5-10-20/h13,15H,3-12H2,1-2H3
• InChIKey: VEMQHNXTQIOLBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-propyl-6-[4-(pyrrolidin-1-yl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4-methyl-2-propyl-6-[4-(pyrrolidin-1-yl)piperidin-1-yl]pyrimidine
• 别名: 4-methyl-2-propyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.692269
• LogD (pH = 7.4): 0.6095362
• Log P: 3.0626757
• 摩尔折射率: 88.9003 cm^3
• 极化性: 33.532528 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.07
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4