N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 648903
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCCNc1nc(nc(c1)C)CCCC
• Canonical SMILES: CCCCc1nc(NCCNC(=O)c2cnc3n(c2C)ncc3)cc(n1)C
• InChI: InChI=1S/C19H25N7O/c1-4-5-6-16-24-13(2)11-17(25-16)20-9-10-21-19(27)15-12-22-18-7-8-23-26(18)14(15)3/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,21,27)(H,20,24,25)
• InChIKey: DVJHRXGIRZXSLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.698418
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7832315
• LogD (pH = 7.4): 2.0435317
• Log P: 2.1639357
• 摩尔折射率: 117.2038 cm^3
• 极化性: 38.68325 Å^3
• 极化表面积: 97.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.01
• 极化表面积: 97.1 Å^2
• 可自由旋转的化学键: 8