11-[4-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-butyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 788373
• 分子式: C26H31N5OS
• 平均质量: 461.62224
• 单一同位素质量: 461.22493164
• SMILES: c12c(ncn(c2=O)CCCC)sc2c1CCC(N1CCC(c3nc4c([nH]3)cccc4)CC1)C2
• Canonical SMILES: CCCCn1cnc2c(c1=O)c1CCC(Cc1s2)N1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C26H31N5OS/c1-2-3-12-31-16-27-25-23(26(31)32)19-9-8-18(15-22(19)33-25)30-13-10-17(11-14-30)24-28-20-6-4-5-7-21(20)29-24/h4-7,16-18H,2-3,8-15H2,1H3,(H,28,29)
• InChIKey: HWNDYZMZKVUSRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[4-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-butyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 11-[4-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-butyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[4-(1H-benzimidazol-2-yl)-1-piperidinyl]-3-butyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 极化性: 51.332447 Å^3
• 极化表面积: 64.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.3853655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1030573
• LogD (pH = 7.4): 3.0055294
• Log P: 4.8045015
• 摩尔折射率: 133.8558 cm^3

Provided by Chembridge

• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 4.43
• LOG S: -6.67