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

• ChemBase编号: 462720
• 分子式: C18H18N6OS
• 平均质量: 366.44012
• 单一同位素质量: 366.12628023
• SMILES: c12c(ncn(c1=O)CCCc1n3c(nn1)cccc3)sc1c2CCNC1
• Canonical SMILES: O=c1n(CCCc2nnc3n2cccc3)cnc2c1c1CCNCc1s2
• InChI: InChI=1S/C18H18N6OS/c25-18-16-12-6-7-19-10-13(12)26-17(16)20-11-23(18)8-3-5-15-22-21-14-4-1-2-9-24(14)15/h1-2,4,9,11,19H,3,5-8,10H2
• InChIKey: KPEUJQFBXVTKCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-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-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-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-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8382989
• LogD (pH = 7.4): -0.11162767
• Log P: 0.774698
• 摩尔折射率: 103.8921 cm^3
• 极化性: 37.132454 Å^3
• 极化表面积: 74.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.23
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4