11-[ethyl(2-methylprop-2-en-1-yl)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: 512198
• 分子式: C25H31N3OS
• 平均质量: 421.59814
• 单一同位素质量: 421.21878363
• SMILES: c12c(ncn(c2=O)CCCc2ccccc2)sc2c1CCC(C2)N(CC(=C)C)CC
• Canonical SMILES: CCN(C1CCc2c(C1)sc1c2c(=O)n(cn1)CCCc1ccccc1)CC(=C)C
• InChI: InChI=1S/C25H31N3OS/c1-4-27(16-18(2)3)20-12-13-21-22(15-20)30-24-23(21)25(29)28(17-26-24)14-8-11-19-9-6-5-7-10-19/h5-7,9-10,17,20H,2,4,8,11-16H2,1,3H3
• InChIKey: PUICPFRNYAXXNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[ethyl(2-methylprop-2-en-1-yl)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-[ethyl(2-methylprop-2-en-1-yl)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-[ethyl(2-methyl-2-propen-1-yl)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: 0
• LogD (pH = 5.5): 2.270838
• LogD (pH = 7.4): 3.7097976
• Log P: 5.5906997
• 摩尔折射率: 126.9967 cm^3
• 极化性: 47.587257 Å^3
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.9
• LOG S: -5.32
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7