N-[(3,4,5-trimethoxyphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase编号: 698334
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CNc2ncnc3c2c2CCNCc2s3)cc(c1OC)OC
• InChI: InChI=1S/C19H22N4O3S/c1-24-13-6-11(7-14(25-2)17(13)26-3)8-21-18-16-12-4-5-20-9-15(12)27-19(16)23-10-22-18/h6-7,10,20H,4-5,8-9H2,1-3H3,(H,21,22,23)
• InChIKey: CUOSCWFNBFMXAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4,5-trimethoxyphenyl)methyl]-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-[(3,4,5-trimethoxyphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• 别名: N-(3,4,5-trimethoxybenzyl)-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: 17.698015
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6717314
• LogD (pH = 7.4): 0.8340927
• Log P: 2.3425941
• 摩尔折射率: 106.8662 cm^3
• 极化性: 40.434677 Å^3
• 极化表面积: 77.53 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: 6
• 质子供体: 2
• Log P: 1.92
• LOG S: -2.65
• 极化表面积: 77.53 Å^2
• 可自由旋转的化学键: 6