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

• ChemBase编号: 531255
• 分子式: C15H14N4OS
• 平均质量: 298.36286
• 单一同位素质量: 298.08883209
• SMILES: c12c(ncn(c1=O)Cc1ccncc1)sc1c2CCNC1
• Canonical SMILES: O=c1n(cnc2c1c1CCNCc1s2)Cc1ccncc1
• InChI: InChI=1S/C15H14N4OS/c20-15-13-11-3-6-17-7-12(11)21-14(13)18-9-19(15)8-10-1-4-16-5-2-10/h1-2,4-5,9,17H,3,6-8H2
• InChIKey: NJLBTGQEQYXZGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(pyridin-4-ylmethyl)-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): -1.5889841
• LogD (pH = 7.4): 0.24539918
• Log P: 1.1323333
• 摩尔折射率: 82.8592 cm^3
• 极化性: 30.452269 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: 0.04
• LOG S: -1.42
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 2