N,4-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]quinazolin-2-amine

• ChemBase编号: 404307
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: c1(nc(c2c(n1)cccc2)C)N(CCN1CCCC1)C
• Canonical SMILES: CN(c1nc(C)c2c(n1)cccc2)CCN1CCCC1
• InChI: InChI=1S/C16H22N4/c1-13-14-7-3-4-8-15(14)18-16(17-13)19(2)11-12-20-9-5-6-10-20/h3-4,7-8H,5-6,9-12H2,1-2H3
• InChIKey: RVXQADVJERDRFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]quinazolin-2-amine
• IUPAC传统名: N,4-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]quinazolin-2-amine
• 别名: N,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)quinazolin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.38404334
• LogD (pH = 7.4): 1.2559941
• Log P: 2.7677045
• 摩尔折射率: 83.3267 cm^3
• 极化性: 32.68415 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 2.92
• LOG S: -2.66
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4