N,N-dimethyl-5-[4-(2-methylpyrrolidine-1-carbonyl)quinolin-2-yl]pyrimidin-2-amine

• ChemBase编号: 847352
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1cnc(nc1)N(C)C)N1C(CCC1)C
• Canonical SMILES: CC1CCCN1C(=O)c1cc(nc2c1cccc2)c1cnc(nc1)N(C)C
• InChI: InChI=1S/C21H23N5O/c1-14-7-6-10-26(14)20(27)17-11-19(24-18-9-5-4-8-16(17)18)15-12-22-21(23-13-15)25(2)3/h4-5,8-9,11-14H,6-7,10H2,1-3H3
• InChIKey: JYTCRLYPCBLRGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[4-(2-methylpyrrolidine-1-carbonyl)quinolin-2-yl]pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-[4-(2-methylpyrrolidine-1-carbonyl)quinolin-2-yl]pyrimidin-2-amine
• 别名: N,N-dimethyl-5-{4-[(2-methylpyrrolidin-1-yl)carbonyl]quinolin-2-yl}pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1472702
• LogD (pH = 7.4): 3.1476557
• Log P: 3.1476605
• 摩尔折射率: 106.614 cm^3
• 极化性: 42.281895 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.14
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3