N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 496790
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(c1c(ncnc1)C)N[C@@H]1[C@@H](OCc2ccccc2)CCCC1
• Canonical SMILES: O=C(c1cncnc1C)N[C@H]1CCCC[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C19H23N3O2/c1-14-16(11-20-13-21-14)19(23)22-17-9-5-6-10-18(17)24-12-15-7-3-2-4-8-15/h2-4,7-8,11,13,17-18H,5-6,9-10,12H2,1H3,(H,22,23)/t17-,18-/m0/s1
• InChIKey: YLKVKRJHWZSCMT-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-4-methylpyrimidine-5-carboxamide
• 别名: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.321816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3473656
• LogD (pH = 7.4): 2.3473878
• Log P: 2.3473885
• 摩尔折射率: 93.0284 cm^3
• 极化性: 35.583412 Å^3
• 极化表面积: 64.11 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: 2.53
• LOG S: -3.73
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5