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

• ChemBase编号: 779123
• 分子式: C25H31ClN4OS
• 平均质量: 471.05784
• 单一同位素质量: 470.19071031
• SMILES: c12c(ncn(c1=O)CCc1c(Cl)cccc1)sc1c2CCC(C1)NCCCN1CCCC1
• Canonical SMILES: Clc1ccccc1CCn1cnc2c(c1=O)c1CCC(Cc1s2)NCCCN1CCCC1
• InChI: InChI=1S/C25H31ClN4OS/c26-21-7-2-1-6-18(21)10-15-30-17-28-24-23(25(30)31)20-9-8-19(16-22(20)32-24)27-11-5-14-29-12-3-4-13-29/h1-2,6-7,17,19,27H,3-5,8-16H2
• InChIKey: HPZYSTYZPIMGLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-chlorophenyl)ethyl]-11-{[3-(pyrrolidin-1-yl)propyl]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-{[3-(pyrrolidin-1-yl)propyl]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-{[3-(1-pyrrolidinyl)propyl]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): -1.3318188
• LogD (pH = 7.4): 0.999662
• Log P: 4.52011
• 摩尔折射率: 134.138 cm^3
• 极化性: 50.492813 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.32
• LOG S: -4.99
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8