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

• ChemBase编号: 663231
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: c12c(ncn(c1=O)Cc1cc(OC)ccc1)sc1c2CCC(C1)NCCOC(C)C
• Canonical SMILES: COc1cccc(c1)Cn1cnc2c(c1=O)c1CCC(Cc1s2)NCCOC(C)C
• InChI: InChI=1S/C23H29N3O3S/c1-15(2)29-10-9-24-17-7-8-19-20(12-17)30-22-21(19)23(27)26(14-25-22)13-16-5-4-6-18(11-16)28-3/h4-6,11,14-15,17,24H,7-10,12-13H2,1-3H3
• InChIKey: OSBRCJZHSGHIEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methoxyphenyl)methyl]-11-{[2-(propan-2-yloxy)ethyl]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: 11-[(2-isopropoxyethyl)amino]-4-[(3-methoxyphenyl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[(2-isopropoxyethyl)amino]-3-(3-methoxybenzyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5759154
• LogD (pH = 7.4): 1.8269137
• Log P: 3.7117388
• 摩尔折射率: 120.8268 cm^3
• 极化性: 45.520477 Å^3
• 极化表面积: 63.16 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: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.57
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6