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

• ChemBase编号: 623962
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c12c(ncn(c1=O)C(CN1Cc3c(CC1)cccc3)C)sc1c2CCNC1
• Canonical SMILES: CC(n1cnc2c(c1=O)c1CCNCc1s2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H24N4OS/c1-14(11-24-9-7-15-4-2-3-5-16(15)12-24)25-13-23-20-19(21(25)26)17-6-8-22-10-18(17)27-20/h2-5,13-14,22H,6-12H2,1H3
• InChIKey: YIXSSVVSYPCDED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-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-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-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-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-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): -1.9887518
• LogD (pH = 7.4): 1.4461259
• Log P: 2.8251138
• 摩尔折射率: 110.7636 cm^3
• 极化性: 41.2559 Å^3
• 极化表面积: 47.94 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.77
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3