2-[2-(cyclohexylamino)pyrimidin-5-yl]-N-ethyl-N-methylquinoline-4-carboxamide

• ChemBase编号: 363457
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(C(=O)N(CC)C)cc(nc2c1cccc2)c1cnc(nc1)NC1CCCCC1
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cccc2)c1cnc(nc1)NC1CCCCC1)C
• InChI: InChI=1S/C23H27N5O/c1-3-28(2)22(29)19-13-21(27-20-12-8-7-11-18(19)20)16-14-24-23(25-15-16)26-17-9-5-4-6-10-17/h7-8,11-15,17H,3-6,9-10H2,1-2H3,(H,24,25,26)
• InChIKey: CHJYLZLDIJATRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(cyclohexylamino)pyrimidin-5-yl]-N-ethyl-N-methylquinoline-4-carboxamide
• IUPAC传统名: 2-[2-(cyclohexylamino)pyrimidin-5-yl]-N-ethyl-N-methylquinoline-4-carboxamide
• 别名: 2-[2-(cyclohexylamino)-5-pyrimidinyl]-N-ethyl-N-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.991816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8456318
• LogD (pH = 7.4): 3.8460948
• Log P: 3.8461008
• 摩尔折射率: 116.1822 cm^3
• 极化性: 45.97432 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.02
• LOG S: -5.47
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5