N-[2-({8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}amino)ethyl]pyridine-4-carboxamide

• ChemBase编号: 747259
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCCNC(=O)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)NCCNc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C17H18N6OS/c24-16(11-1-4-18-5-2-11)21-8-7-20-15-14-12-3-6-19-9-13(12)25-17(14)23-10-22-15/h1-2,4-5,10,19H,3,6-9H2,(H,21,24)(H,20,22,23)
• InChIKey: JRPOGYWOAOVHJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}amino)ethyl]pyridine-4-carboxamide
• IUPAC传统名: N-(2-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-ylamino}ethyl)pyridine-4-carboxamide
• 别名: N-[2-(5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ylamino)ethyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.156903
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.268124
• LogD (pH = 7.4): -0.75936365
• Log P: 0.7494995
• 摩尔折射率: 98.7712 cm^3
• 极化性: 36.661667 Å^3
• 极化表面积: 91.83 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: 5
• 质子供体: 3
• Log P: 1.32
• LOG S: -2.91
• 极化表面积: 91.83 Å^2
• 可自由旋转的化学键: 5