1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 827108
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C19H21N5O2/c1-13-3-4-16(20-11-13)19(26)6-9-23(10-7-19)18(25)15-12-21-17-5-8-22-24(17)14(15)2/h3-5,8,11-12,26H,6-7,9-10H2,1-2H3
• InChIKey: CHDMCURURVCDSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67979884
• LogD (pH = 7.4): 0.79669315
• Log P: 0.7984271
• 摩尔折射率: 108.5339 cm^3
• 极化性: 36.563133 Å^3
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.06
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 2