4-(3-phenylpropyl)-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: 419107
• 分子式: C26H28N4OS
• 平均质量: 444.59172
• 单一同位素质量: 444.19838254
• SMILES: c12c(ncn(c2=O)CCCc2ccccc2)sc2c1CCC(C2)NCCc1cnccc1
• Canonical SMILES: O=c1n(CCCc2ccccc2)cnc2c1c1CCC(Cc1s2)NCCc1cccnc1
• InChI: InChI=1S/C26H28N4OS/c31-26-24-22-11-10-21(28-14-12-20-8-4-13-27-17-20)16-23(22)32-25(24)29-18-30(26)15-5-9-19-6-2-1-3-7-19/h1-4,6-8,13,17-18,21,28H,5,9-12,14-16H2
• InChIKey: IAONSIPEVMALID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-phenylpropyl)-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-(3-phenylpropyl)-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-(3-phenylpropyl)-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): 1.451966
• LogD (pH = 7.4): 2.2294092
• Log P: 4.6716943
• 摩尔折射率: 130.7194 cm^3
• 极化性: 49.07739 Å^3
• 极化表面积: 57.59 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: 3.11
• LOG S: -6.09
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8