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

• ChemBase编号: 417230
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CCOC)c(nc(nc1)C1CC1)O
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1O)C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C16H21N5O3/c1-20-9-11(7-18-20)10-21(5-6-24-2)16(23)13-8-17-14(12-3-4-12)19-15(13)22/h7-9,12H,3-6,10H2,1-2H3,(H,17,19,22)
• InChIKey: SOFNYECECWZOHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.885515
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4651088
• LogD (pH = 7.4): 1.4650536
• Log P: 1.4651927
• 摩尔折射率: 100.4716 cm^3
• 极化性: 33.000744 Å^3
• 极化表面积: 93.37 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: 1
• Log P: -1.23
• LOG S: -1.88
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7