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

• ChemBase编号: 656721
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: c12c(ncn(c1=O)C1c3c(CCC1)cccc3)sc1c2CCNC1
• Canonical SMILES: O=c1c2c(ncn1C1CCCc3c1cccc3)sc1c2CCNC1
• InChI: InChI=1S/C19H19N3OS/c23-19-17-14-8-9-20-10-16(14)24-18(17)21-11-22(19)15-7-3-5-12-4-1-2-6-13(12)15/h1-2,4,6,11,15,20H,3,5,7-10H2
• InChIKey: AMURLFVJZLNRJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,2,3,4-tetrahydronaphthalen-1-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-(1,2,3,4-tetrahydronaphthalen-1-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-(1,2,3,4-tetrahydronaphthalen-1-yl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7275569
• LogD (pH = 7.4): 2.4542434
• Log P: 3.3387985
• 摩尔折射率: 97.1979 cm^3
• 极化性: 36.04802 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.8
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 1