4-cyclobutyl-6-methyl-N-[2-methyl-2-(pyrrolidin-1-yl)propyl]pyrimidin-2-amine

• ChemBase编号: 579257
• 分子式: C17H28N4
• 平均质量: 288.43102
• 单一同位素质量: 288.23139692
• SMILES: c1(nc(cc(n1)C)C1CCC1)NCC(N1CCCC1)(C)C
• Canonical SMILES: Cc1nc(NCC(N2CCCC2)(C)C)nc(c1)C1CCC1
• InChI: InChI=1S/C17H28N4/c1-13-11-15(14-7-6-8-14)20-16(19-13)18-12-17(2,3)21-9-4-5-10-21/h11,14H,4-10,12H2,1-3H3,(H,18,19,20)
• InChIKey: KKOZDPBAVKJQJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-6-methyl-N-[2-methyl-2-(pyrrolidin-1-yl)propyl]pyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-6-methyl-N-[2-methyl-2-(pyrrolidin-1-yl)propyl]pyrimidin-2-amine
• 别名: 4-cyclobutyl-6-methyl-N-(2-methyl-2-pyrrolidin-1-ylpropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.283353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45969245
• LogD (pH = 7.4): 1.0707511
• Log P: 2.8099985
• 摩尔折射率: 88.6624 cm^3
• 极化性: 33.535175 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.62
• LOG S: -3.39
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5