N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 763565
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCC1CCN(C(=O)C2CC2)CC1)C
• Canonical SMILES: Cc1cc(NCC2CCN(CC2)C(=O)C2CC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H27N5O/c1-12-10-17(24-18(21-12)13(2)14(3)22-24)20-11-15-6-8-23(9-7-15)19(25)16-4-5-16/h10,15-16,20H,4-9,11H2,1-3H3
• InChIKey: JSMQQXKYSQLYFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{[1-(cyclopropylcarbonyl)piperidin-4-yl]methyl}-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4849705
• LogD (pH = 7.4): 1.4852967
• Log P: 1.4853009
• 摩尔折射率: 109.3844 cm^3
• 极化性: 36.980286 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.88
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4