N-cyclopropyl-3-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)propanamide

• ChemBase编号: 385472
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(CC1)CCC(=O)NC1CC1)CC
• Canonical SMILES: CCc1cc(N2CCC(CC2)CCC(=O)NC2CC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C21H31N5O/c1-4-17-13-20(26-21(23-17)14(2)15(3)24-26)25-11-9-16(10-12-25)5-8-19(27)22-18-6-7-18/h13,16,18H,4-12H2,1-3H3,(H,22,27)
• InChIKey: ZKDAMGIUYCIVPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)propanamide
• IUPAC传统名: N-cyclopropyl-3-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)propanamide
• 别名: N-cyclopropyl-3-[1-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.547195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9152672
• LogD (pH = 7.4): 2.9155798
• Log P: 2.9155838
• 摩尔折射率: 117.7947 cm^3
• 极化性: 40.65814 Å^3
• 极化表面积: 62.53 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: 1
• Log P: 2.54
• LOG S: -4.06
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6