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

• ChemBase编号: 785356
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CCOC)c(nc(nc1)C1CC1)C
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1C)C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C17H23N5O2/c1-12-15(9-18-16(20-12)14-4-5-14)17(23)22(6-7-24-3)11-13-8-19-21(2)10-13/h8-10,14H,4-7,11H2,1-3H3
• InChIKey: OKAQOOLDELRBCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.66882193
• LogD (pH = 7.4): 0.66899383
• Log P: 0.66899604
• 摩尔折射率: 102.7687 cm^3
• 极化性: 34.11074 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: -0.72
• LOG S: -2.3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7