N,N-dimethyl-5-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 609354
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: c1(c2CN(c3c4c(nc(n3)C)ccs4)CCc2[nH]n1)C(=O)N(C)C
• Canonical SMILES: Cc1nc(N2CCc3c(C2)c(n[nH]3)C(=O)N(C)C)c2c(n1)ccs2
• InChI: InChI=1S/C16H18N6OS/c1-9-17-12-5-7-24-14(12)15(18-9)22-6-4-11-10(8-22)13(20-19-11)16(23)21(2)3/h5,7H,4,6,8H2,1-3H3,(H,19,20)
• InChIKey: FSEZOQFVCIZMLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N,N-dimethyl-5-(2-methylthieno[3,2-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.930887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9390914
• LogD (pH = 7.4): 2.002988
• Log P: 2.005127
• 摩尔折射率: 95.1542 cm^3
• 极化性: 35.276176 Å^3
• 极化表面积: 78.01 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: 4
• 质子供体: 1
• Log P: -0.19
• LOG S: -3.37
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2