3-methyl-3-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

• ChemBase编号: 759941
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN(C(=O)Nc1c2c(ccc1)CCCC2)C
• Canonical SMILES: O=C(N(Cc1nc2ccsc2c(=O)[nH]1)C)Nc1cccc2c1CCCC2
• InChI: InChI=1S/C19H20N4O2S/c1-23(11-16-20-15-9-10-26-17(15)18(24)22-16)19(25)21-14-8-4-6-12-5-2-3-7-13(12)14/h4,6,8-10H,2-3,5,7,11H2,1H3,(H,21,25)(H,20,22,24)
• InChIKey: HJZRWSDKPBGUGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• IUPAC传统名: 3-methyl-3-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• 别名: N-methyl-N-[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)methyl]-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

理论计算性质

JChem

• Acid pKa: 8.966597
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1644616
• LogD (pH = 7.4): 3.154548
• Log P: 3.1646678
• 摩尔折射率: 104.594 cm^3
• 极化性: 37.621685 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.36
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3