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

• ChemBase编号: 497260
• 分子式: C18H28N4
• 平均质量: 300.44172
• 单一同位素质量: 300.23139692
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CCC(N2CCCC2)CC1
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C18H28N4/c1-14-13-17(15-5-4-6-15)20-18(19-14)22-11-7-16(8-12-22)21-9-2-3-10-21/h13,15-16H,2-12H2,1H3
• InChIKey: LEYIREKQBXESAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-6-methyl-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4-cyclobutyl-6-methyl-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]pyrimidine
• 别名: 4-cyclobutyl-6-methyl-2-(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): -0.69468063
• LogD (pH = 7.4): 0.5256969
• Log P: 2.7562742
• 摩尔折射率: 91.2722 cm^3
• 极化性: 34.64608 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.95
• LOG S: -3.76
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3