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

• ChemBase编号: 820649
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: c1(nc(cc(n1)C)NC)c1ccc(C(N2CCCC2)C)cc1
• Canonical SMILES: CNc1cc(C)nc(n1)c1ccc(cc1)C(N1CCCC1)C
• InChI: InChI=1S/C18H24N4/c1-13-12-17(19-3)21-18(20-13)16-8-6-15(7-9-16)14(2)22-10-4-5-11-22/h6-9,12,14H,4-5,10-11H2,1-3H3,(H,19,20,21)
• InChIKey: MHHVXAKFFSUBQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-2-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidin-4-amine
• IUPAC传统名: N,6-dimethyl-2-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidin-4-amine
• 别名: N,6-dimethyl-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): -0.78574014
• LogD (pH = 7.4): 1.1870608
• Log P: 3.4993267
• 摩尔折射率: 103.7347 cm^3
• 极化性: 35.4344 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: 2.47
• LOG S: -2.46
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4