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

• ChemBase编号: 838265
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: c12c(ncn(c1=O)Cc1c(cncc1)C)sc1c2CCNC1
• Canonical SMILES: Cc1cnccc1Cn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C16H16N4OS/c1-10-6-17-4-2-11(10)8-20-9-19-15-14(16(20)21)12-3-5-18-7-13(12)22-15/h2,4,6,9,18H,3,5,7-8H2,1H3
• InChIKey: QQODOWISAMMSGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methylpyridin-4-yl)methyl]-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-[(3-methylpyridin-4-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[(3-methylpyridin-4-yl)methyl]-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): -1.2414526
• LogD (pH = 7.4): 0.7550902
• Log P: 1.6457546
• 摩尔折射率: 87.9004 cm^3
• 极化性: 32.213253 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -1.74
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 2