4-methyl-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}pyrimidin-2-amine

• ChemBase编号: 414661
• 分子式: C15H24N4
• 平均质量: 260.37786
• 单一同位素质量: 260.20009679
• SMILES: c1(nc(ccn1)C)NCC1(N2CCCC2)CCCC1
• Canonical SMILES: Cc1ccnc(n1)NCC1(CCCC1)N1CCCC1
• InChI: InChI=1S/C15H24N4/c1-13-6-9-16-14(18-13)17-12-15(7-2-3-8-15)19-10-4-5-11-19/h6,9H,2-5,7-8,10-12H2,1H3,(H,16,17,18)
• InChIKey: CCWVVPCMBAAYHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}pyrimidin-2-amine
• 别名: 4-methyl-N-[(1-pyrrolidin-1-ylcyclopentyl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.157161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3681899
• LogD (pH = 7.4): -0.13750383
• Log P: 2.0355823
• 摩尔折射率: 79.3165 cm^3
• 极化性: 29.928106 Å^3
• 极化表面积: 41.05 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: 1
• Log P: 2.66
• LOG S: -2.36
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4