4-{3-oxo-3-[4-(propan-2-yl)piperazin-1-yl]propyl}-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 369462
• 分子式: C19H27N5O2S
• 平均质量: 389.51498
• 单一同位素质量: 389.18854613
• SMILES: c12c(ncn(c1=O)CCC(=O)N1CCN(CC1)C(C)C)sc1c2CCNC1
• Canonical SMILES: O=C(N1CCN(CC1)C(C)C)CCn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C19H27N5O2S/c1-13(2)22-7-9-23(10-8-22)16(25)4-6-24-12-21-18-17(19(24)26)14-3-5-20-11-15(14)27-18/h12-13,20H,3-11H2,1-2H3
• InChIKey: LQRLVQKQHYIQMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-oxo-3-[4-(propan-2-yl)piperazin-1-yl]propyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[3-(4-isopropylpiperazin-1-yl)-3-oxopropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[3-(4-isopropylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1090894
• LogD (pH = 7.4): -0.7043332
• Log P: 0.60144067
• 摩尔折射率: 108.0206 cm^3
• 极化性: 40.358067 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.92
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4