4-butyl-11-[methyl(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: 435443
• 分子式: C19H29N3OS
• 平均质量: 347.51806
• 单一同位素质量: 347.20313356
• SMILES: c12c(ncn(c2=O)CCCC)sc2c1CCC(C2)N(CC(C)C)C
• Canonical SMILES: CCCCn1cnc2c(c1=O)c1CCC(Cc1s2)N(CC(C)C)C
• InChI: InChI=1S/C19H29N3OS/c1-5-6-9-22-12-20-18-17(19(22)23)15-8-7-14(10-16(15)24-18)21(4)11-13(2)3/h12-14H,5-11H2,1-4H3
• InChIKey: GBLBZCZYFMWXBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-butyl-11-[methyl(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-butyl-11-[methyl(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: 3-butyl-7-[isobutyl(methyl)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: 0
• LogD (pH = 5.5): 0.9178572
• LogD (pH = 7.4): 1.8930639
• Log P: 4.3697796
• 摩尔折射率: 102.4526 cm^3
• 极化性: 38.232174 Å^3
• 极化表面积: 35.91 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: 3
• 质子供体: 0
• Log P: 3.76
• LOG S: -3.74
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3