4-cyclobutyl-6-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 793273
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: c1(nc(cc(n1)C)C1CCC1)NCCC1N(CCC1)C
• Canonical SMILES: Cc1nc(NCCC2CCCN2C)nc(c1)C1CCC1
• InChI: InChI=1S/C16H26N4/c1-12-11-15(13-5-3-6-13)19-16(18-12)17-9-8-14-7-4-10-20(14)2/h11,13-14H,3-10H2,1-2H3,(H,17,18,19)
• InChIKey: MDANFAOZSLZRKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.118578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1300062
• LogD (pH = 7.4): 0.39007974
• Log P: 2.2325737
• 摩尔折射率: 84.141 cm^3
• 极化性: 31.691475 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: 2.86
• LOG S: -2.64
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5