N-[2-(1H-indol-3-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase编号: 342354
• 分子式: C19H19N5S
• 平均质量: 349.45266
• 单一同位素质量: 349.13611663
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: C(Cc1c[nH]c2c1cccc2)Nc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C19H19N5S/c1-2-4-15-13(3-1)12(9-22-15)5-8-21-18-17-14-6-7-20-10-16(14)25-19(17)24-11-23-18/h1-4,9,11,20,22H,5-8,10H2,(H,21,23,24)
• InChIKey: WDJJVRUDIKLZHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.15884
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.18853284
• LogD (pH = 7.4): 1.6941552
• Log P: 3.203031
• 摩尔折射率: 103.3181 cm^3
• 极化性: 39.848602 Å^3
• 极化表面积: 65.63 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: 3
• 质子供体: 3
• Log P: 3.26
• LOG S: -4.63
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 4