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

• ChemBase编号: 736436
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c1(C(NC(=O)c2c(nc(nc2)c2ncccc2)O)C2CC2)n(ccn1)C
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C18H18N6O2/c1-24-9-8-20-16(24)14(11-5-6-11)22-17(25)12-10-21-15(23-18(12)26)13-4-2-3-7-19-13/h2-4,7-11,14H,5-6H2,1H3,(H,22,25)(H,21,23,26)
• InChIKey: PEMWQMCCRAMANB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(1-methylimidazol-2-yl)methyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-4-hydroxy-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.614281
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.935528
• LogD (pH = 7.4): 2.4460008
• Log P: 2.4616508
• 摩尔折射率: 105.3524 cm^3
• 极化性: 36.199387 Å^3
• 极化表面积: 105.82 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: 0.73
• LOG S: -2.38
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5