2-(morpholin-4-yl)-6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidin-4-amine

• ChemBase编号: 649996
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nc(cc(n1)c1ccc(C(N2CCCC2)C)cc1)N)N1CCOCC1
• Canonical SMILES: Nc1nc(nc(c1)c1ccc(cc1)C(N1CCCC1)C)N1CCOCC1
• InChI: InChI=1S/C20H27N5O/c1-15(24-8-2-3-9-24)16-4-6-17(7-5-16)18-14-19(21)23-20(22-18)25-10-12-26-13-11-25/h4-7,14-15H,2-3,8-13H2,1H3,(H2,21,22,23)
• InChIKey: JSPQWSMHVZMXSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidin-4-amine
• IUPAC传统名: 2-(morpholin-4-yl)-6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidin-4-amine
• 别名: 2-morpholin-4-yl-6-[4-(1-pyrrolidin-1-ylethyl)phenyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.275219
• LogD (pH = 7.4): 0.7517597
• Log P: 3.1804414
• 摩尔折射率: 106.452 cm^3
• 极化性: 40.948406 Å^3
• 极化表面积: 67.51 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.96
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 4