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

• ChemBase编号: 416875
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: c12c(ncn(c1=O)CCC(C)C)sc1c2CCC(C1)NC(C)C
• Canonical SMILES: CC(CCn1cnc2c(c1=O)c1CCC(Cc1s2)NC(C)C)C
• InChI: InChI=1S/C18H27N3OS/c1-11(2)7-8-21-10-19-17-16(18(21)22)14-6-5-13(20-12(3)4)9-15(14)23-17/h10-13,20H,5-9H2,1-4H3
• InChIKey: KWBFHPQWTAICRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylbutyl)-11-[(propan-2-yl)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: 11-(isopropylamino)-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-(isopropylamino)-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): 0.58461887
• LogD (pH = 7.4): 1.30215
• Log P: 3.8028305
• 摩尔折射率: 97.1297 cm^3
• 极化性: 36.39242 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: 3.01
• LOG S: -4.16
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3