11-(benzylamino)-4-[(2-methoxynaphthalen-1-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 562811
• 分子式: C29H27N3O2S
• 平均质量: 481.60858
• 单一同位素质量: 481.18239812
• SMILES: c12c(ncn(c1=O)Cc1c3c(ccc1OC)cccc3)sc1c2CCC(C1)NCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1Cn1cnc3c(c1=O)c1CCC(Cc1s3)NCc1ccccc1)cccc2
• InChI: InChI=1S/C29H27N3O2S/c1-34-25-14-11-20-9-5-6-10-22(20)24(25)17-32-18-31-28-27(29(32)33)23-13-12-21(15-26(23)35-28)30-16-19-7-3-2-4-8-19/h2-11,14,18,21,30H,12-13,15-17H2,1H3
• InChIKey: ZJLFVZBUCDTAFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(benzylamino)-4-[(2-methoxynaphthalen-1-yl)methyl]-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-(benzylamino)-4-[(2-methoxynaphthalen-1-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-(benzylamino)-3-[(2-methoxy-1-naphthyl)methyl]-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): 2.5058901
• LogD (pH = 7.4): 3.4740767
• Log P: 5.699281
• 摩尔折射率: 141.6787 cm^3
• 极化性: 54.55944 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.87
• LOG S: -6.2
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5