N,2-dicyclopropyl-4-hydroxy-N-[(3-methylthiophen-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 633110
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: C(=O)(c1c(nc(nc1)C1CC1)O)N(Cc1c(ccs1)C)C1CC1
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)N(C1CC1)Cc1sccc1C
• InChI: InChI=1S/C17H19N3O2S/c1-10-6-7-23-14(10)9-20(12-4-5-12)17(22)13-8-18-15(11-2-3-11)19-16(13)21/h6-8,11-12H,2-5,9H2,1H3,(H,18,19,21)
• InChIKey: BCFYEGCYMIOBBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dicyclopropyl-4-hydroxy-N-[(3-methylthiophen-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: N,2-dicyclopropyl-4-hydroxy-N-[(3-methylthiophen-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: N,2-dicyclopropyl-4-hydroxy-N-[(3-methyl-2-thienyl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0882163
• LogD (pH = 7.4): 4.0880814
• Log P: 4.08822
• 摩尔折射率: 89.667 cm^3
• 极化性: 33.385944 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
• Acid pKa: 10.88377

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.71
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5