N-cyclohexyl-3-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propanamide

• ChemBase编号: 406169
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCC(=O)NC1CCCCC1)CC
• Canonical SMILES: CCc1cc(NCCC(=O)NC2CCCCC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H29N5O/c1-4-15-12-17(24-19(22-15)13(2)14(3)23-24)20-11-10-18(25)21-16-8-6-5-7-9-16/h12,16,20H,4-11H2,1-3H3,(H,21,25)
• InChIKey: VBJLMARSDQFUCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propanamide
• IUPAC传统名: N-cyclohexyl-3-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propanamide
• 别名: N~1~-cyclohexyl-N~3~-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.550331
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.622417
• LogD (pH = 7.4): 2.6227353
• Log P: 2.6227393
• 摩尔折射率: 110.5889 cm^3
• 极化性: 37.704674 Å^3
• 极化表面积: 71.32 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: 3
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.58
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 6