N-cyclopropyl-4-hydroxy-N-(thiophen-3-ylmethyl)-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 773395
• 分子式: C16H16N6O2S
• 平均质量: 356.40224
• 单一同位素质量: 356.10554478
• SMILES: C(=O)(c1c(nc(nc1)Cn1ncnc1)O)N(C1CC1)Cc1cscc1
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)N(C1CC1)Cc1cscc1
• InChI: InChI=1S/C16H16N6O2S/c23-15-13(5-18-14(20-15)7-21-10-17-9-19-21)16(24)22(12-1-2-12)6-11-3-4-25-8-11/h3-5,8-10,12H,1-2,6-7H2,(H,18,20,23)
• InChIKey: UPDHNINJIREPKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-hydroxy-N-(thiophen-3-ylmethyl)-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopropyl-4-hydroxy-N-(thiophen-3-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-cyclopropyl-4-hydroxy-N-(3-thienylmethyl)-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.764991
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9704702
• LogD (pH = 7.4): 1.970501
• Log P: 1.9706858
• 摩尔折射率: 105.0189 cm^3
• 极化性: 34.261868 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.72
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6