N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase编号: 788027
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)c1cnc(nc1)NC(C)C
• Canonical SMILES: CCC(n1ncc(c1NC(=O)c1cnc(nc1)NC(C)C)C)CC
• InChI: InChI=1S/C17H26N6O/c1-6-14(7-2)23-15(12(5)8-20-23)22-16(24)13-9-18-17(19-10-13)21-11(3)4/h8-11,14H,6-7H2,1-5H3,(H,22,24)(H,18,19,21)
• InChIKey: VPJLVOAHCCIZHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(isopropylamino)-N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]pyrimidine-5-carboxamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-2-(isopropylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.994833
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9154432
• LogD (pH = 7.4): 2.915565
• Log P: 2.9155676
• 摩尔折射率: 108.9763 cm^3
• 极化性: 35.526356 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.71
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7