4-hydroxy-2-methyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 818231
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCC1(CC1)Cn1nccc1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C14H17N5O2/c1-10-15-7-11(13(21)18-10)12(20)16-8-14(3-4-14)9-19-6-2-5-17-19/h2,5-7H,3-4,8-9H2,1H3,(H,16,20)(H,15,18,21)
• InChIKey: SACRDSKRZRYGRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-methyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-methyl-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-methyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.947475
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3211404
• LogD (pH = 7.4): 1.321159
• Log P: 1.3212804
• 摩尔折射率: 88.4311 cm^3
• 极化性: 28.689949 Å^3
• 极化表面积: 92.93 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: 5
• 质子供体: 2
• Log P: 0.04
• LOG S: -2.64
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5