4-{[1-(3-methoxypropyl)pyrrolidin-3-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: 794213
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c12c(ncn(c1=O)CC1CN(CC1)CCCOC)sc1c2CCNC1
• Canonical SMILES: COCCCN1CCC(C1)Cn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C18H26N4O2S/c1-24-8-2-6-21-7-4-13(10-21)11-22-12-20-17-16(18(22)23)14-3-5-19-9-15(14)25-17/h12-13,19H,2-11H2,1H3
• InChIKey: QEKKUNBSXYFDDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-methoxypropyl)pyrrolidin-3-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-{[1-(3-methoxypropyl)pyrrolidin-3-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-{[1-(3-methoxypropyl)pyrrolidin-3-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.2134533
• LogD (pH = 7.4): -2.0636022
• Log P: 0.7229117
• 摩尔折射率: 101.8817 cm^3
• 极化性: 37.98675 Å^3
• 极化表面积: 57.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.35
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6