4-(4-methyl-1H-pyrazol-1-yl)-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidine-4-carboxylic acid

• ChemBase编号: 431419
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(c2c3scc(c3ncn2)C)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)c1ncnc2c1scc2C)C(=O)O
• InChI: InChI=1S/C17H19N5O2S/c1-11-7-20-22(8-11)17(16(23)24)3-5-21(6-4-17)15-14-13(18-10-19-15)12(2)9-25-14/h7-10H,3-6H2,1-2H3,(H,23,24)
• InChIKey: LWEAKYVOLSBNNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.349817
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5466172
• LogD (pH = 7.4): -0.12159692
• Log P: 2.5030315
• 摩尔折射率: 107.0637 cm^3
• 极化性: 36.635796 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.98
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3