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

• ChemBase编号: 715053
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cnc(nc1)Nc1ccccc1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C21H24N6O/c1-14-19(15(2)26(3)25-14)13-27(18-9-10-18)20(28)16-11-22-21(23-12-16)24-17-7-5-4-6-8-17/h4-8,11-12,18H,9-10,13H2,1-3H3,(H,22,23,24)
• InChIKey: ATLOWULBFCMTTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.806333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4131925
• LogD (pH = 7.4): 2.415241
• Log P: 2.415269
• 摩尔折射率: 120.4947 cm^3
• 极化性: 40.431126 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.93
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6