N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase编号: 396432
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(scc2c1CCCC2)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(c1scc2c1CCCC2)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H22N4O2S/c23-18(17-15-4-2-1-3-13(15)11-25-17)19-10-14-9-16(21-12-20-14)22-5-7-24-8-6-22/h9,11-12H,1-8,10H2,(H,19,23)
• InChIKey: IYMQCQDEEBGNEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.70815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7541692
• LogD (pH = 7.4): 2.7788098
• Log P: 2.7791333
• 摩尔折射率: 98.9765 cm^3
• 极化性: 36.455418 Å^3
• 极化表面积: 67.35 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: 1.87
• LOG S: -3.41
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4