4-[2-(2-chlorophenyl)ethyl]-11-{[2-(pyridin-3-yl)ethyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 570135
• 分子式: C25H25ClN4OS
• 平均质量: 465.0102
• 单一同位素质量: 464.14376012
• SMILES: c12c(ncn(c1=O)CCc1c(Cl)cccc1)sc1c2CCC(C1)NCCc1cnccc1
• Canonical SMILES: Clc1ccccc1CCn1cnc2c(c1=O)c1CCC(Cc1s2)NCCc1cccnc1
• InChI: InChI=1S/C25H25ClN4OS/c26-21-6-2-1-5-18(21)10-13-30-16-29-24-23(25(30)31)20-8-7-19(14-22(20)32-24)28-12-9-17-4-3-11-27-15-17/h1-6,11,15-16,19,28H,7-10,12-14H2
• InChIKey: IJINNULZPSTFDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-chlorophenyl)ethyl]-11-{[2-(pyridin-3-yl)ethyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[2-(2-chlorophenyl)ethyl]-11-{[2-(pyridin-3-yl)ethyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[2-(2-chlorophenyl)ethyl]-7-{[2-(3-pyridinyl)ethyl]amino}-5,6,7,8-tetrahydro[1]benzothieno[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): 1.6115074
• LogD (pH = 7.4): 2.3889227
• Log P: 4.8311706
• 摩尔折射率: 130.9232 cm^3
• 极化性: 49.107155 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -6.03
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7