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

• ChemBase编号: 368376
• 分子式: C20H29N3OS
• 平均质量: 359.52876
• 单一同位素质量: 359.20313356
• SMILES: c12c(ncn(c1=O)C1CCCC1)sc1c2CCC(C1)NCCC(C)C
• Canonical SMILES: CC(CCNC1CCc2c(C1)sc1c2c(=O)n(cn1)C1CCCC1)C
• InChI: InChI=1S/C20H29N3OS/c1-13(2)9-10-21-14-7-8-16-17(11-14)25-19-18(16)20(24)23(12-22-19)15-5-3-4-6-15/h12-15,21H,3-11H2,1-2H3
• InChIKey: BVPMLRWIQRQXKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-11-[(3-methylbutyl)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-cyclopentyl-11-[(3-methylbutyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-cyclopentyl-7-[(3-methylbutyl)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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1584166
• LogD (pH = 7.4): 1.7524217
• Log P: 4.3841496
• 摩尔折射率: 104.3755 cm^3
• 极化性: 39.346237 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.87
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4