N-cyclohexyl-2-cyclopropyl-4-hydroxy-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 468253
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: C(=O)(c1c(nc(nc1)C1CC1)O)N(Cc1cscc1)C1CCCCC1
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)N(C1CCCCC1)Cc1cscc1
• InChI: InChI=1S/C19H23N3O2S/c23-18-16(10-20-17(21-18)14-6-7-14)19(24)22(11-13-8-9-25-12-13)15-4-2-1-3-5-15/h8-10,12,14-15H,1-7,11H2,(H,20,21,23)
• InChIKey: GROUCAOAMFMWDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-cyclopropyl-4-hydroxy-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclohexyl-2-cyclopropyl-4-hydroxy-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-cyclohexyl-2-cyclopropyl-4-hydroxy-N-(3-thienylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.884441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6755304
• LogD (pH = 7.4): 4.6753955
• Log P: 4.675534
• 摩尔折射率: 98.6447 cm^3
• 极化性: 37.132626 Å^3
• 极化表面积: 66.32 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: 2.54
• LOG S: -3.98
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5