N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 648177
• 分子式: C15H19N7S
• 平均质量: 329.42326
• 单一同位素质量: 329.14226464
• SMILES: c12n(nc(s1)C)cc(n2)CCNc1c2c(ncn1)CCNCC2
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C15H19N7S/c1-10-21-22-8-11(20-15(22)23-10)2-7-17-14-12-3-5-16-6-4-13(12)18-9-19-14/h8-9,16H,2-7H2,1H3,(H,17,18,19)
• InChIKey: XEKDGVVKFQCHHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.180283
• LogD (pH = 7.4): -1.0746458
• Log P: 1.009167
• 摩尔折射率: 112.746 cm^3
• 极化性: 33.451073 Å^3
• 极化表面积: 80.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.63
• LOG S: -1.13
• 极化表面积: 80.03 Å^2
• 可自由旋转的化学键: 4