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

• ChemBase编号: 470954
• 分子式: C22H28N4OS
• 平均质量: 396.54892
• 单一同位素质量: 396.19838254
• SMILES: c12c(ncn(c1=O)CCN(C)C)sc1c2CCC(C1)NCc1cc(ccc1)C
• Canonical SMILES: CN(CCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1cccc(c1)C)C
• InChI: InChI=1S/C22H28N4OS/c1-15-5-4-6-16(11-15)13-23-17-7-8-18-19(12-17)28-21-20(18)22(27)26(14-24-21)10-9-25(2)3/h4-6,11,14,17,23H,7-10,12-13H2,1-3H3
• InChIKey: KHRVTKFUHFOXTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)ethyl]-11-{[(3-methylphenyl)methyl]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-(dimethylamino)ethyl]-11-{[(3-methylphenyl)methyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[2-(dimethylamino)ethyl]-7-[(3-methylbenzyl)amino]-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): -2.2595768
• LogD (pH = 7.4): 0.45791462
• Log P: 3.6750686
• 摩尔折射率: 117.213 cm^3
• 极化性: 43.746994 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.69
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5