N,2,6-trimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}quinoline-4-carboxamide

• ChemBase编号: 527081
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(C(=O)N(Cc2cnc(nc2)NC)C)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1cc(C)nc2c1cc(C)cc2)C
• InChI: InChI=1S/C19H21N5O/c1-12-5-6-17-15(7-12)16(8-13(2)23-17)18(25)24(4)11-14-9-21-19(20-3)22-10-14/h5-10H,11H2,1-4H3,(H,20,21,22)
• InChIKey: CQHBGZFNCVQNPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,6-trimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}quinoline-4-carboxamide
• IUPAC传统名: N,2,6-trimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}quinoline-4-carboxamide
• 别名: N,2,6-trimethyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.555765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.019437
• LogD (pH = 7.4): 2.0261257
• Log P: 2.0262113
• 摩尔折射率: 99.9005 cm^3
• 极化性: 37.774982 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: 1.23
• LOG S: -2.7
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4