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

• ChemBase编号: 619711
• 分子式: C17H15N5OS
• 平均质量: 337.3989
• 单一同位素质量: 337.09973113
• SMILES: c12c(ncn(c1=O)Cc1nc3n(c1)cccc3)sc1c2CCNC1
• Canonical SMILES: O=c1n(cnc2c1c1CCNCc1s2)Cc1nc2n(c1)cccc2
• InChI: InChI=1S/C17H15N5OS/c23-17-15-12-4-5-18-7-13(12)24-16(15)19-10-22(17)9-11-8-21-6-2-1-3-14(21)20-11/h1-3,6,8,10,18H,4-5,7,9H2
• InChIKey: RPUXZSQQNCPTGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{imidazo[1,2-a]pyridin-2-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-{imidazo[1,2-a]pyridin-2-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-(imidazo[1,2-a]pyridin-2-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): -2.5827496
• LogD (pH = 7.4): 0.21344979
• Log P: 1.2177812
• 摩尔折射率: 94.3723 cm^3
• 极化性: 34.314236 Å^3
• 极化表面积: 62.0 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: 0.6
• LOG S: -2.17
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2