N-ethyl-5-[8-methyl-4-(2-methylpyrrolidine-1-carbonyl)quinolin-2-yl]pyrimidin-2-amine

• ChemBase编号: 358552
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: C(=O)(c1c2c(nc(c1)c1cnc(nc1)NCC)c(ccc2)C)N1C(CCC1)C
• Canonical SMILES: CCNc1ncc(cn1)c1cc(C(=O)N2CCCC2C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H25N5O/c1-4-23-22-24-12-16(13-25-22)19-11-18(21(28)27-10-6-8-15(27)3)17-9-5-7-14(2)20(17)26-19/h5,7,9,11-13,15H,4,6,8,10H2,1-3H3,(H,23,24,25)
• InChIKey: XKSYULFZYQFSFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[8-methyl-4-(2-methylpyrrolidine-1-carbonyl)quinolin-2-yl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[8-methyl-4-(2-methylpyrrolidine-1-carbonyl)quinolin-2-yl]pyrimidin-2-amine
• 别名: N-ethyl-5-{8-methyl-4-[(2-methylpyrrolidin-1-yl)carbonyl]quinolin-2-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.756828
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.382116
• LogD (pH = 7.4): 3.3826177
• Log P: 3.3826241
• 摩尔折射率: 112.169 cm^3
• 极化性: 44.047684 Å^3
• 极化表面积: 71.01 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: 3.64
• LOG S: -5.04
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4