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

• ChemBase编号: 560380
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c12c(N3CCC(n4c(NC(=O)C5CC5)ccn4)CC3)ncnc2c(cs1)C
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)c1ncnc2c1scc2C
• InChI: InChI=1S/C19H22N6OS/c1-12-10-27-17-16(12)20-11-21-18(17)24-8-5-14(6-9-24)25-15(4-7-22-25)23-19(26)13-2-3-13/h4,7,10-11,13-14H,2-3,5-6,8-9H2,1H3,(H,23,26)
• InChIKey: PKEGAJNLCPDJAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8667057
• LogD (pH = 7.4): 2.8720052
• Log P: 2.8720734
• 摩尔折射率: 117.4136 cm^3
• 极化性: 40.25804 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.52
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4