4-[2-(1H-indol-3-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 456959
• 分子式: C19H18N4OS
• 平均质量: 350.43742
• 单一同位素质量: 350.12013222
• SMILES: c12c(ncn(c1=O)CCc1c[nH]c3c1cccc3)sc1c2CCNC1
• Canonical SMILES: O=c1n(CCc2c[nH]c3c2cccc3)cnc2c1c1CCNCc1s2
• InChI: InChI=1S/C19H18N4OS/c24-19-17-14-5-7-20-10-16(14)25-18(17)22-11-23(19)8-6-12-9-21-15-4-2-1-3-13(12)15/h1-4,9,11,20-21H,5-8,10H2
• InChIKey: QXZNTWJUZFSING-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-indol-3-yl)ethyl]-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-[2-(1H-indol-3-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 16.155176
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.12464176
• LogD (pH = 7.4): 1.8511637
• Log P: 2.737429
• 摩尔折射率: 100.8576 cm^3
• 极化性: 38.370464 Å^3
• 极化表面积: 60.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.34
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3