11-[butyl(methyl)amino]-4-[2-(3-methoxyphenyl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 440254
• 分子式: C24H31N3O2S
• 平均质量: 425.58684
• 单一同位素质量: 425.21369825
• SMILES: c12c(ncn(c2=O)CCc2cc(OC)ccc2)sc2c1CCC(C2)N(CCCC)C
• Canonical SMILES: CCCCN(C1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1cccc(c1)OC)C
• InChI: InChI=1S/C24H31N3O2S/c1-4-5-12-26(2)18-9-10-20-21(15-18)30-23-22(20)24(28)27(16-25-23)13-11-17-7-6-8-19(14-17)29-3/h6-8,14,16,18H,4-5,9-13,15H2,1-3H3
• InChIKey: RHGGYSAGVZFSHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[butyl(methyl)amino]-4-[2-(3-methoxyphenyl)ethyl]-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-[butyl(methyl)amino]-4-[2-(3-methoxyphenyl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[butyl(methyl)amino]-3-[2-(3-methoxyphenyl)ethyl]-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: 0
• LogD (pH = 5.5): 1.5633206
• LogD (pH = 7.4): 2.7310002
• Log P: 4.9809394
• 摩尔折射率: 124.5392 cm^3
• 极化性: 46.65914 Å^3
• 极化表面积: 45.14 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: 0
• Log P: 4.32
• LOG S: -4.66
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5