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

• ChemBase编号: 858398
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n12c(nc(cc1NCC1CN(C(=O)C3CC3)CCC1)C(C)C)ccn2
• Canonical SMILES: O=C(N1CCCC(C1)CNc1cc(nc2n1ncc2)C(C)C)C1CC1
• InChI: InChI=1S/C19H27N5O/c1-13(2)16-10-18(24-17(22-16)7-8-21-24)20-11-14-4-3-9-23(12-14)19(25)15-5-6-15/h7-8,10,13-15,20H,3-6,9,11-12H2,1-2H3
• InChIKey: XRVYAHUFRZGRRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-5-isopropylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{[1-(cyclopropylcarbonyl)-3-piperidinyl]methyl}-5-isopropylpyrazolo[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): 2.1255405
• LogD (pH = 7.4): 2.1255877
• Log P: 2.1255882
• 摩尔折射率: 108.8543 cm^3
• 极化性: 37.138214 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.83
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5