4-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 393639
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c12c(ncn(c1=O)CC1N(Cc3c(C1)cccc3)C)sc1c2CCNC1
• Canonical SMILES: CN1Cc2ccccc2CC1Cn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C20H22N4OS/c1-23-10-14-5-3-2-4-13(14)8-15(23)11-24-12-22-19-18(20(24)25)16-6-7-21-9-17(16)26-19/h2-5,12,15,21H,6-11H2,1H3
• InChIKey: YKJVZWLKFXHRIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9968879
• LogD (pH = 7.4): 1.3008308
• Log P: 2.4683058
• 摩尔折射率: 106.015 cm^3
• 极化性: 39.49109 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.4
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2