4-[(2-chlorophenyl)methyl]-11-[(2-hydroxyethyl)(methyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 673864
• 分子式: C20H22ClN3O2S
• 平均质量: 403.92558
• 单一同位素质量: 403.11212564
• SMILES: c12c(ncn(c1=O)Cc1c(Cl)cccc1)sc1c2CCC(C1)N(CCO)C
• Canonical SMILES: OCCN(C1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C20H22ClN3O2S/c1-23(8-9-25)14-6-7-15-17(10-14)27-19-18(15)20(26)24(12-22-19)11-13-4-2-3-5-16(13)21/h2-5,12,14,25H,6-11H2,1H3
• InChIKey: FDXPZKPSNVNAFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chlorophenyl)methyl]-11-[(2-hydroxyethyl)(methyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[(2-chlorophenyl)methyl]-11-[(2-hydroxyethyl)(methyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(2-chlorobenzyl)-7-[(2-hydroxyethyl)(methyl)amino]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.593255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31045038
• LogD (pH = 7.4): 1.9602466
• Log P: 3.4399931
• 摩尔折射率: 110.5445 cm^3
• 极化性: 41.140686 Å^3
• 极化表面积: 56.14 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.48
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5