1,3-dimethyl-4-{6-methyl-2-[2-(methylamino)pyrimidin-5-yl]quinoline-4-carbonyl}piperazin-2-one

• ChemBase编号: 617453
• 分子式: C22H24N6O2
• 平均质量: 404.46496
• 单一同位素质量: 404.19607404
• SMILES: N1(C(=O)c2c3c(nc(c2)c2cnc(nc2)NC)ccc(c3)C)C(C(=O)N(CC1)C)C
• Canonical SMILES: CNc1ncc(cn1)c1nc2ccc(cc2c(c1)C(=O)N1CCN(C(=O)C1C)C)C
• InChI: InChI=1S/C22H24N6O2/c1-13-5-6-18-16(9-13)17(21(30)28-8-7-27(4)20(29)14(28)2)10-19(26-18)15-11-24-22(23-3)25-12-15/h5-6,9-12,14H,7-8H2,1-4H3,(H,23,24,25)
• InChIKey: ADCXQBCMENZMNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-4-{6-methyl-2-[2-(methylamino)pyrimidin-5-yl]quinoline-4-carbonyl}piperazin-2-one
• IUPAC传统名: 1,3-dimethyl-4-{6-methyl-2-[2-(methylamino)pyrimidin-5-yl]quinoline-4-carbonyl}piperazin-2-one
• 别名: 1,3-dimethyl-4-({6-methyl-2-[2-(methylamino)pyrimidin-5-yl]quinolin-4-yl}carbonyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 16.281965
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7185185
• LogD (pH = 7.4): 1.7190689
• Log P: 1.7190759
• 摩尔折射率: 115.6857 cm^3
• 极化性: 45.21778 Å^3
• 极化表面积: 91.32 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: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.69
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 3