11-[(cyclopropylmethyl)amino]-4-(3-phenylpropyl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 473358
• 分子式: C23H27N3OS
• 平均质量: 393.54498
• 单一同位素质量: 393.1874835
• SMILES: c12c(ncn(c2=O)CCCc2ccccc2)sc2c1CCC(C2)NCC1CC1
• Canonical SMILES: O=c1n(CCCc2ccccc2)cnc2c1c1CCC(Cc1s2)NCC1CC1
• InChI: InChI=1S/C23H27N3OS/c27-23-21-19-11-10-18(24-14-17-8-9-17)13-20(19)28-22(21)25-15-26(23)12-4-7-16-5-2-1-3-6-16/h1-3,5-6,15,17-18,24H,4,7-14H2
• InChIKey: FAERHBSRPUGAQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[(cyclopropylmethyl)amino]-4-(3-phenylpropyl)-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-[(cyclopropylmethyl)amino]-4-(3-phenylpropyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[(cyclopropylmethyl)amino]-3-(3-phenylpropyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4320947
• LogD (pH = 7.4): 2.0447016
• Log P: 4.65681
• 摩尔折射率: 115.4507 cm^3
• 极化性: 43.412453 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -5.64
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7