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

• ChemBase编号: 580569
• 分子式: C15H21N5O2S2
• 平均质量: 367.48954
• 单一同位素质量: 367.11366694
• SMILES: S(=O)(=O)(N1CCCC1)CCNc1c2c(sc3c2CCNC3)ncn1
• Canonical SMILES: O=S(=O)(N1CCCC1)CCNc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C15H21N5O2S2/c21-24(22,20-6-1-2-7-20)8-5-17-14-13-11-3-4-16-9-12(11)23-15(13)19-10-18-14/h10,16H,1-9H2,(H,17,18,19)
• InChIKey: UFXVBWLIZOMOPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyrrolidine-1-sulfonyl)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-(pyrrolidine-1-sulfonyl)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-(pyrrolidin-1-ylsulfonyl)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: 18.30485
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6247752
• LogD (pH = 7.4): -1.1191278
• Log P: 0.38969907
• 摩尔折射率: 96.4201 cm^3
• 极化性: 37.11542 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 1.55
• LOG S: -2.19
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4