3-[1-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 705356
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c(c(=O)[nH]c(n1)CN1CC(c3cc(C(=O)O)ccc3)CCC1)cnn2C
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)Cc1[nH]c(=O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H21N5O3/c1-23-17-15(9-20-23)18(25)22-16(21-17)11-24-7-3-6-14(10-24)12-4-2-5-13(8-12)19(26)27/h2,4-5,8-9,14H,3,6-7,10-11H2,1H3,(H,26,27)(H,21,22,25)
• InChIKey: WCESEDOKCWKWNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-({1-methyl-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(1-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7937684
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2735206
• LogD (pH = 7.4): -1.8409337
• Log P: -1.2759702
• 摩尔折射率: 112.9404 cm^3
• 极化性: 37.296703 Å^3
• 极化表面积: 99.82 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: 6
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.83
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4