N1-(pyridin-3-yl)-N2-{8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}ethane-1,2-diamine

• ChemBase编号: 527427
• 分子式: C16H18N6S
• 平均质量: 326.41932
• 单一同位素质量: 326.13136561
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCCNc1cnccc1
• Canonical SMILES: c1ccc(cn1)NCCNc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C16H18N6S/c1-2-11(8-17-4-1)19-6-7-20-15-14-12-3-5-18-9-13(12)23-16(14)22-10-21-15/h1-2,4,8,10,18-19H,3,5-7,9H2,(H,20,21,22)
• InChIKey: OAOOZANDMBKDMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(pyridin-3-yl)-N2-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}ethane-1,2-diamine
• IUPAC传统名: N1-(pyridin-3-yl)-N2-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}ethane-1,2-diamine
• 别名: N-pyridin-3-yl-N'-(5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 18.60607
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1431108
• LogD (pH = 7.4): -0.3662478
• Log P: 1.1479613
• 摩尔折射率: 94.9899 cm^3
• 极化性: 34.95041 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.13
• LOG S: -2.39
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 5