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

• ChemBase编号: 736658
• 分子式: C26H29N3O2S
• 平均质量: 447.59236
• 单一同位素质量: 447.19804818
• SMILES: c12c(ncn(c1=O)Cc1c3c(ccc1OC)cccc3)sc1c2CCC(C1)NCC(C)C
• Canonical SMILES: COc1ccc2c(c1Cn1cnc3c(c1=O)c1CCC(Cc1s3)NCC(C)C)cccc2
• InChI: InChI=1S/C26H29N3O2S/c1-16(2)13-27-18-9-10-20-23(12-18)32-25-24(20)26(30)29(15-28-25)14-21-19-7-5-4-6-17(19)8-11-22(21)31-3/h4-8,11,15-16,18,27H,9-10,12-14H2,1-3H3
• InChIKey: CDHTWMBPIZGVAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methoxynaphthalen-1-yl)methyl]-11-[(2-methylpropyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[(2-methoxynaphthalen-1-yl)methyl]-11-[(2-methylpropyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-(isobutylamino)-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): 1.9905611
• LogD (pH = 7.4): 2.5247123
• Log P: 5.2191114
• 摩尔折射率: 130.8103 cm^3
• 极化性: 50.480293 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: 4.3
• LOG S: -5.52
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4