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

• ChemBase编号: 827640
• 分子式: C14H18N6OS
• 平均质量: 318.39732
• 单一同位素质量: 318.12628023
• SMILES: c12c(sc3c2CCNC3)ncnc1N1CCN(C(=O)N)CC1
• Canonical SMILES: NC(=O)N1CCN(CC1)c1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C14H18N6OS/c15-14(21)20-5-3-19(4-6-20)12-11-9-1-2-16-7-10(9)22-13(11)18-8-17-12/h8,16H,1-7H2,(H2,15,21)
• InChIKey: GOAYVTGOGCITNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.192082
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5462856
• LogD (pH = 7.4): -1.0389901
• Log P: 0.46686885
• 摩尔折射率: 86.0968 cm^3
• 极化性: 32.295475 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.7
• LOG S: -1.38
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 1