N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2,3-dihydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 792275
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: S1C(C(=O)NCc2cc(N3CCOCC3)ncn2)Cc2c1cccc2
• Canonical SMILES: O=C(C1Cc2c(S1)cccc2)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H20N4O2S/c23-18(16-9-13-3-1-2-4-15(13)25-16)19-11-14-10-17(21-12-20-14)22-5-7-24-8-6-22/h1-4,10,12,16H,5-9,11H2,(H,19,23)
• InChIKey: KTJWICJUAVLNHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2,3-dihydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2,3-dihydro-1-benzothiophene-2-carboxamide
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-2,3-dihydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.338517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7781447
• LogD (pH = 7.4): 1.802802
• Log P: 1.8031262
• 摩尔折射率: 99.3942 cm^3
• 极化性: 37.49547 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: 0.32
• LOG S: -3.38
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4