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

• ChemBase编号: 851612
• 分子式: C25H30N4O2S
• 平均质量: 450.5963
• 单一同位素质量: 450.20894722
• SMILES: c12c(ncn(c1=O)Cc1ccc(cc1)C)sc1c2CCC(C1)NCCCN1C(=O)CCC1
• Canonical SMILES: Cc1ccc(cc1)Cn1cnc2c(c1=O)c1CCC(Cc1s2)NCCCN1CCCC1=O
• InChI: InChI=1S/C25H30N4O2S/c1-17-5-7-18(8-6-17)15-29-16-27-24-23(25(29)31)20-10-9-19(14-21(20)32-24)26-11-3-13-28-12-2-4-22(28)30/h5-8,16,19,26H,2-4,9-15H2,1H3
• InChIKey: KFNPNTGVKYPYQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylphenyl)methyl]-11-{[3-(2-oxopyrrolidin-1-yl)propyl]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-[(4-methylphenyl)methyl]-11-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(4-methylbenzyl)-7-{[3-(2-oxo-1-pyrrolidinyl)propyl]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): -0.020772088
• LogD (pH = 7.4): 0.8009137
• Log P: 3.1889255
• 摩尔折射率: 129.2449 cm^3
• 极化性: 48.23465 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.41
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7