7-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 638172
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-16-19(14-22-20-9-11-23-26(16)20)21(27)24-18-8-5-12-25(15-18)13-10-17-6-3-2-4-7-17/h2-4,6-7,9,11,14,18H,5,8,10,12-13,15H2,1H3,(H,24,27)
• InChIKey: HPEWPPXUASWSOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 7-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: 7-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.805516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19095337
• LogD (pH = 7.4): 1.5830276
• Log P: 2.4241936
• 摩尔折射率: 117.4963 cm^3
• 极化性: 40.19208 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: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.92
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5