N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 756688
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N(Cc2n[nH]c(c2)C2CC2)C)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C17H18N6O2S/c1-9-19-14(8-26-9)15-18-6-12(16(24)20-15)17(25)23(2)7-11-5-13(22-21-11)10-3-4-10/h5-6,8,10H,3-4,7H2,1-2H3,(H,21,22)(H,18,20,24)
• InChIKey: RIXFRDPBIMIELB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.582605
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.575292
• LogD (pH = 7.4): 2.575138
• Log P: 2.5754168
• 摩尔折射率: 108.6976 cm^3
• 极化性: 36.689266 Å^3
• 极化表面积: 107.89 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: 6
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.5
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 5