2,4-dimethyl-N-[(1R,2S)-2-phenylcyclohexyl]pyrimidine-5-carboxamide

• ChemBase编号: 532929
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c1(C(=O)N[C@H]2[C@H](c3ccccc3)CCCC2)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N[C@@H]1CCCC[C@H]1c1ccccc1
• InChI: InChI=1S/C19H23N3O/c1-13-17(12-20-14(2)21-13)19(23)22-18-11-7-6-10-16(18)15-8-4-3-5-9-15/h3-5,8-9,12,16,18H,6-7,10-11H2,1-2H3,(H,22,23)/t16-,18+/m0/s1
• InChIKey: PTTOMTINPYCXLO-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-[(1R,2S)-2-phenylcyclohexyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-[(1R,2S)-2-phenylcyclohexyl]pyrimidine-5-carboxamide
• 别名: 2,4-dimethyl-N-[(1R*,2S*)-2-phenylcyclohexyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.710901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0030007
• LogD (pH = 7.4): 3.003256
• Log P: 3.0032597
• 摩尔折射率: 91.4941 cm^3
• 极化性: 34.818302 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.15
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3