N-benzyl-2-cyclopropyl-4-hydroxy-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 688419
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: c1(C(=O)N(Cc2nccs2)Cc2ccccc2)c(nc(nc1)C1CC1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N(Cc1nccs1)Cc1ccccc1)C1CC1
• InChI: InChI=1S/C19H18N4O2S/c24-18-15(10-21-17(22-18)14-6-7-14)19(25)23(12-16-20-8-9-26-16)11-13-4-2-1-3-5-13/h1-5,8-10,14H,6-7,11-12H2,(H,21,22,24)
• InChIKey: LAGLSYUDNXVMLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-cyclopropyl-4-hydroxy-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-benzyl-2-cyclopropyl-4-hydroxy-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-benzyl-2-cyclopropyl-4-hydroxy-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.881296
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7177331
• LogD (pH = 7.4): 3.717792
• Log P: 3.7179341
• 摩尔折射率: 99.6727 cm^3
• 极化性: 37.377514 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.57
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 6