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

• ChemBase编号: 555829
• 分子式: C22H26ClN3OS
• 平均质量: 415.97934
• 单一同位素质量: 415.14851115
• SMILES: c12c(ncn(c1=O)CCC(C)C)sc1c2CCC(C1)NCc1cc(Cl)ccc1
• Canonical SMILES: CC(CCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1cccc(c1)Cl)C
• InChI: InChI=1S/C22H26ClN3OS/c1-14(2)8-9-26-13-25-21-20(22(26)27)18-7-6-17(11-19(18)28-21)24-12-15-4-3-5-16(23)10-15/h3-5,10,13-14,17,24H,6-9,11-12H2,1-2H3
• InChIKey: WQAQNLQIEDDVNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(3-chlorophenyl)methyl]amino}-4-(3-methylbutyl)-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-{[(3-chlorophenyl)methyl]amino}-4-(3-methylbutyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[(3-chlorobenzyl)amino]-3-(3-methylbutyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1846309
• LogD (pH = 7.4): 3.2790546
• Log P: 5.3579655
• 摩尔折射率: 117.3797 cm^3
• 极化性: 44.16776 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 4.91
• LOG S: -5.99
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5