11-(cyclopentylamino)-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: 610185
• 分子式: C27H29N3O2S
• 平均质量: 459.60306
• 单一同位素质量: 459.19804818
• SMILES: c12c(ncn(c1=O)Cc1c3c(ccc1OC)cccc3)sc1c2CCC(C1)NC1CCCC1
• Canonical SMILES: COc1ccc2c(c1Cn1cnc3c(c1=O)c1CCC(Cc1s3)NC1CCCC1)cccc2
• InChI: InChI=1S/C27H29N3O2S/c1-32-23-13-10-17-6-2-5-9-20(17)22(23)15-30-16-28-26-25(27(30)31)21-12-11-19(14-24(21)33-26)29-18-7-3-4-8-18/h2,5-6,9-10,13,16,18-19,29H,3-4,7-8,11-12,14-15H2,1H3
• InChIKey: OBVONQGFEWZXNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(cyclopentylamino)-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-(cyclopentylamino)-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-(cyclopentylamino)-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): 2.1020188
• LogD (pH = 7.4): 2.6587105
• Log P: 5.3295097
• 摩尔折射率: 133.4793 cm^3
• 极化性: 51.59159 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.31
• LOG S: -5.72
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4