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

• ChemBase编号: 332297
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)C2CC2)C)c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)COc1ccccc1)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C20H21N5O3/c1-25(11-14-9-17(24-23-14)13-7-8-13)20(27)16-10-21-18(22-19(16)26)12-28-15-5-3-2-4-6-15/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,23,24)(H,21,22,26)
• InChIKey: CNSYDGDBPOIMNA-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-(phenoxymethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-hydroxy-N-methyl-2-(phenoxymethyl)pyrimidine-5-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-hydroxy-N-methyl-2-(phenoxymethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.56439
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0407999
• LogD (pH = 7.4): 3.0406344
• Log P: 3.0409248
• 摩尔折射率: 104.5959 cm^3
• 极化性: 38.927223 Å^3
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.99
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 7