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

• ChemBase编号: 463586
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n12c(nc(cc1NCC1CN(C(=O)C3CC3)CCC1)C)ccn2
• Canonical SMILES: O=C(N1CCCC(C1)CNc1cc(C)nc2n1ncc2)C1CC1
• InChI: InChI=1S/C17H23N5O/c1-12-9-16(22-15(20-12)6-7-19-22)18-10-13-3-2-8-21(11-13)17(23)14-4-5-14/h6-7,9,13-14,18H,2-5,8,10-11H2,1H3
• InChIKey: MKPZNNZGOLWXOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{[1-(cyclopropylcarbonyl)-3-piperidinyl]methyl}-5-methylpyrazolo[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): 0.8820143
• LogD (pH = 7.4): 0.8820654
• Log P: 0.8820661
• 摩尔折射率: 99.6529 cm^3
• 极化性: 33.462193 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: 1.62
• LOG S: -2.87
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4