2-[2-(cyclohexylamino)pyrimidin-5-yl]-N,N,6-trimethylquinoline-4-carboxamide

• ChemBase编号: 696548
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(C(=O)N(C)C)c2c(nc(c1)c1cnc(nc1)NC1CCCCC1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1cnc(nc1)NC1CCCCC1)C(=O)N(C)C
• InChI: InChI=1S/C23H27N5O/c1-15-9-10-20-18(11-15)19(22(29)28(2)3)12-21(27-20)16-13-24-23(25-14-16)26-17-7-5-4-6-8-17/h9-14,17H,4-8H2,1-3H3,(H,24,25,26)
• InChIKey: LLWJNZNFSWHBIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(cyclohexylamino)pyrimidin-5-yl]-N,N,6-trimethylquinoline-4-carboxamide
• IUPAC传统名: 2-[2-(cyclohexylamino)pyrimidin-5-yl]-N,N,6-trimethylquinoline-4-carboxamide
• 别名: 2-[2-(cyclohexylamino)pyrimidin-5-yl]-N,N,6-trimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.007417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.002221
• LogD (pH = 7.4): 4.002708
• Log P: 4.002714
• 摩尔折射率: 116.4748 cm^3
• 极化性: 45.892437 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: 3.99
• LOG S: -5.44
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4