5-[1-(dimethylamino)propan-2-yl]-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

• ChemBase编号: 354601
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: c12c(c3c(s2)nc(cc3)C)ncn(c1=O)C(CN(C)C)C
• Canonical SMILES: CN(CC(n1cnc2c(c1=O)sc1c2ccc(n1)C)C)C
• InChI: InChI=1S/C15H18N4OS/c1-9-5-6-11-12-13(21-14(11)17-9)15(20)19(8-16-12)10(2)7-18(3)4/h5-6,8,10H,7H2,1-4H3
• InChIKey: BOJHBMPOKHLMBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(dimethylamino)propan-2-yl]-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• IUPAC传统名: 5-[1-(dimethylamino)propan-2-yl]-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• 别名: 3-[2-(dimethylamino)-1-methylethyl]-7-methylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2534423
• LogD (pH = 7.4): 0.4857033
• Log P: 1.6732614
• 摩尔折射率: 85.7454 cm^3
• 极化性: 32.11554 Å^3
• 极化表面积: 48.8 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: 0
• Log P: 1.57
• LOG S: -2.75
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3