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

• ChemBase编号: 844576
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: n1c(nccc1NC)c1ccc(C(N2CCCC2)C)cc1
• Canonical SMILES: CNc1ccnc(n1)c1ccc(cc1)C(N1CCCC1)C
• InChI: InChI=1S/C17H22N4/c1-13(21-11-3-4-12-21)14-5-7-15(8-6-14)17-19-10-9-16(18-2)20-17/h5-10,13H,3-4,11-12H2,1-2H3,(H,18,19,20)
• InChIKey: BEKZMCJDQPRSQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5152808
• LogD (pH = 7.4): 1.0067853
• Log P: 3.298599
• 摩尔折射率: 99.1432 cm^3
• 极化性: 33.66937 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: 2.01
• LOG S: -1.97
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4