11-methyl-5-[2-(1-methylpiperidin-2-yl)ethyl]-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: 695048
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c12c(c3c(s1)nc(cc3)C)ncn(c2=O)CCC1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1CCn1cnc2c(c1=O)sc1c2ccc(n1)C
• InChI: InChI=1S/C18H22N4OS/c1-12-6-7-14-15-16(24-17(14)20-12)18(23)22(11-19-15)10-8-13-5-3-4-9-21(13)2/h6-7,11,13H,3-5,8-10H2,1-2H3
• InChIKey: AFELLNYSNUTJCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-methyl-5-[2-(1-methylpiperidin-2-yl)ethyl]-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: 11-methyl-5-[2-(1-methylpiperidin-2-yl)ethyl]-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: 7-methyl-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrido[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): -0.93577254
• LogD (pH = 7.4): 0.69041467
• Log P: 2.2267792
• 摩尔折射率: 98.0042 cm^3
• 极化性: 36.908318 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: 2.51
• LOG S: -3.84
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3