6-(aminomethyl)-N,2-dimethyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 635389
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: c1(nc(nc(c1)CN)C)N([C@@H](c1c2c(ccc1)cccc2)C)C
• Canonical SMILES: NCc1cc(nc(n1)C)N([C@@H](c1cccc2c1cccc2)C)C
• InChI: InChI=1S/C19H22N4/c1-13(17-10-6-8-15-7-4-5-9-18(15)17)23(3)19-11-16(12-20)21-14(2)22-19/h4-11,13H,12,20H2,1-3H3/t13-/m1/s1
• InChIKey: VEQIGEKBQLVHII-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-N,2-dimethyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-(aminomethyl)-N,2-dimethyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]pyrimidin-4-amine
• 别名: 6-(aminomethyl)-N,2-dimethyl-N-[(1R)-1-(1-naphthyl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0348852
• LogD (pH = 7.4): 2.7178113
• Log P: 3.811942
• 摩尔折射率: 95.5216 cm^3
• 极化性: 37.508568 Å^3
• 极化表面积: 55.04 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: 3.2
• LOG S: -3.16
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 4