1-[2-(ethoxymethyl)-4-{[2-(1H-pyrazol-1-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one

• ChemBase编号: 789148
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c12c(nc(nc1CCN(C(=O)C)CC2)COCC)NCCn1nccc1
• Canonical SMILES: CCOCc1nc(NCCn2cccn2)c2c(n1)CCN(CC2)C(=O)C
• InChI: InChI=1S/C18H26N6O2/c1-3-26-13-17-21-16-6-11-23(14(2)25)10-5-15(16)18(22-17)19-8-12-24-9-4-7-20-24/h4,7,9H,3,5-6,8,10-13H2,1-2H3,(H,19,21,22)
• InChIKey: IJDOVTKFVAKAAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(ethoxymethyl)-4-{[2-(1H-pyrazol-1-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(ethoxymethyl)-4-{[2-(pyrazol-1-yl)ethyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• 别名: 7-acetyl-2-(ethoxymethyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.61789
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6193292
• LogD (pH = 7.4): 0.6221787
• Log P: 0.62221515
• 摩尔折射率: 112.3491 cm^3
• 极化性: 37.449684 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.71
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7