1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 490040
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(C(=O)N2CCCC2)CC1)CC
• Canonical SMILES: CCc1cc(N2CCC(CC2)C(=O)N2CCCC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H29N5O/c1-4-17-13-18(25-19(21-17)14(2)15(3)22-25)23-11-7-16(8-12-23)20(26)24-9-5-6-10-24/h13,16H,4-12H2,1-3H3
• InChIKey: CJCSFOXYSQHGMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 5-ethyl-2,3-dimethyl-7-[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4460058
• LogD (pH = 7.4): 2.4463186
• Log P: 2.4463227
• 摩尔折射率: 113.8451 cm^3
• 极化性: 38.81841 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.11
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3