N-cyclopropyl-4-hydroxy-2-(pyridin-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 533474
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1c(nc(nc1)c1ncccc1)O)C1CC1
• Canonical SMILES: Oc1nc(ncc1C(=O)N(C1CC1)Cc1c(C)nn(c1C)C)c1ccccn1
• InChI: InChI=1S/C20H22N6O2/c1-12-16(13(2)25(3)24-12)11-26(14-7-8-14)20(28)15-10-22-18(23-19(15)27)17-6-4-5-9-21-17/h4-6,9-10,14H,7-8,11H2,1-3H3,(H,22,23,27)
• InChIKey: NTVGWDOJCZMHDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.605927
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.656677
• LogD (pH = 7.4): 2.6584942
• Log P: 2.6587837
• 摩尔折射率: 127.2391 cm^3
• 极化性: 39.709854 Å^3
• 极化表面积: 97.03 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: 1
• Log P: 0.47
• LOG S: -2.36
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5