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

• ChemBase编号: 607567
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c12c(ncn(c1=O)C(c1cnccc1)CCCC)sc1c2CCNC1
• Canonical SMILES: CCCCC(n1cnc2c(c1=O)c1CCNCc1s2)c1cccnc1
• InChI: InChI=1S/C19H22N4OS/c1-2-3-6-15(13-5-4-8-20-10-13)23-12-22-18-17(19(23)24)14-7-9-21-11-16(14)25-18/h4-5,8,10,12,15,21H,2-3,6-7,9,11H2,1H3
• InChIKey: ICSIUCCQZPLIDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(pyridin-3-yl)pentyl]-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-[1-(pyridin-3-yl)pentyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(1-pyridin-3-ylpentyl)-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): 0.28118774
• LogD (pH = 7.4): 2.0750747
• Log P: 2.960568
• 摩尔折射率: 101.004 cm^3
• 极化性: 37.800545 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: 1.93
• LOG S: -2.13
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5