N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-(4-{7-methylthieno[3,2-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 542676
• 分子式: C19H19N7OS
• 平均质量: 393.46546
• 单一同位素质量: 393.13717926
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)Cn1ncc(c2c3scc(c3ncn2)C)c1
• Canonical SMILES: O=C(Nc1cc(nn1C)C1CC1)Cn1ncc(c1)c1ncnc2c1scc2C
• InChI: InChI=1S/C19H19N7OS/c1-11-9-28-19-17(11)20-10-21-18(19)13-6-22-26(7-13)8-16(27)23-15-5-14(12-3-4-12)24-25(15)2/h5-7,9-10,12H,3-4,8H2,1-2H3,(H,23,27)
• InChIKey: RQUYXHQUMMIPFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-(4-{7-methylthieno[3,2-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-(5-cyclopropyl-2-methylpyrazol-3-yl)-2-(4-{7-methylthieno[3,2-d]pyrimidin-4-yl}pyrazol-1-yl)acetamide
• 别名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.0561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.626176
• LogD (pH = 7.4): 2.6265645
• Log P: 2.6265705
• 摩尔折射率: 128.9085 cm^3
• 极化性: 42.0076 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.14
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5