4-[(2-methoxyphenyl)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: 697429
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: c12c(ncn(c1=O)Cc1c(OC)cccc1)sc1c2CCC(C1)NCC(C)C
• Canonical SMILES: COc1ccccc1Cn1cnc2c(c1=O)c1CCC(Cc1s2)NCC(C)C
• InChI: InChI=1S/C22H27N3O2S/c1-14(2)11-23-16-8-9-17-19(10-16)28-21-20(17)22(26)25(13-24-21)12-15-6-4-5-7-18(15)27-3/h4-7,13-14,16,23H,8-12H2,1-3H3
• InChIKey: IBXVGKQHFCDZHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methoxyphenyl)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-methoxyphenyl)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-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0011255
• LogD (pH = 7.4): 1.5352341
• Log P: 4.2296343
• 摩尔折射率: 114.3601 cm^3
• 极化性: 42.976803 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.51
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4