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

• ChemBase编号: 667859
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c12c(ncn(c1=O)CCCCc1ncccc1)sc1c2CCNC1
• Canonical SMILES: O=c1n(CCCCc2ccccn2)cnc2c1c1CCNCc1s2
• InChI: InChI=1S/C18H20N4OS/c23-18-16-14-7-9-19-11-15(14)24-17(16)21-12-22(18)10-4-2-6-13-5-1-3-8-20-13/h1,3,5,8,12,19H,2,4,6-7,9-11H2
• InChIKey: YYCGMHMWUHCMTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(pyridin-2-yl)butyl]-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-[4-(pyridin-2-yl)butyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(4-pyridin-2-ylbutyl)-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): -0.761346
• LogD (pH = 7.4): 1.2912058
• Log P: 2.1840477
• 摩尔折射率: 96.3924 cm^3
• 极化性: 35.89113 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.47
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5