7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 738601
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCc2c(ncnc2CC1)NCC=C
• Canonical SMILES: C=CCNc1ncnc2c1CCN(CC2)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C17H18N6OS/c1-2-5-18-15-12-3-6-22(7-4-13(12)19-11-20-15)16(24)14-10-23-8-9-25-17(23)21-14/h2,8-11H,1,3-7H2,(H,18,19,20)
• InChIKey: QIADXXNZFYZKSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-N-(prop-2-en-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-allyl-7-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Log P: 1.4349148
• 摩尔折射率: 110.4459 cm^3
• 极化性: 35.7172 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 18.74941
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3810375
• LogD (pH = 7.4): 1.4341923

Provided by Chembridge

• Log P: 2.35
• LOG S: -3.79
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1