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

• ChemBase编号: 327507
• 分子式: C15H24N4
• 平均质量: 260.37786
• 单一同位素质量: 260.20009679
• SMILES: c1(nc(cc(n1)C)C1CCC1)NCCN1CCCC1
• Canonical SMILES: Cc1nc(NCCN2CCCC2)nc(c1)C1CCC1
• InChI: InChI=1S/C15H24N4/c1-12-11-14(13-5-4-6-13)18-15(17-12)16-7-10-19-8-2-3-9-19/h11,13H,2-10H2,1H3,(H,16,17,18)
• InChIKey: XAGOSLUHPLGINO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.534662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8313518
• LogD (pH = 7.4): 0.91066706
• Log P: 2.1128469
• 摩尔折射率: 79.6054 cm^3
• 极化性: 29.848082 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: 2.92
• LOG S: -2.58
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5