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

• ChemBase编号: 514548
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c12c(ncn(c1=O)CCc1nc3c(c(n1)C)CCCC3)sc1c2CCNC1
• Canonical SMILES: Cc1nc(CCn2cnc3c(c2=O)c2CCNCc2s3)nc2c1CCCC2
• InChI: InChI=1S/C20H23N5OS/c1-12-13-4-2-3-5-15(13)24-17(23-12)7-9-25-11-22-19-18(20(25)26)14-6-8-21-10-16(14)27-19/h11,21H,2-10H2,1H3
• InChIKey: HSDMUYDOAUITFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-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-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-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-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 极化性: 39.653717 Å^3
• 极化表面积: 70.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41239578
• LogD (pH = 7.4): 1.3405575
• Log P: 2.227229
• 摩尔折射率: 107.5404 cm^3

Provided by Chembridge

• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.24