N-(2-methoxyethyl)-7-(4-methoxypyrimidin-2-yl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 680981
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1c(N2CCc3c(nc(nc3CC2)C)NCCOC)nccc1OC
• Canonical SMILES: COCCNc1nc(C)nc2c1CCN(CC2)c1nccc(n1)OC
• InChI: InChI=1S/C17H24N6O2/c1-12-20-14-6-10-23(17-19-7-4-15(22-17)25-3)9-5-13(14)16(21-12)18-8-11-24-2/h4,7H,5-6,8-11H2,1-3H3,(H,18,20,21)
• InChIKey: LPHGWOAHYLMENM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-7-(4-methoxypyrimidin-2-yl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(2-methoxyethyl)-7-(4-methoxypyrimidin-2-yl)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(2-methoxyethyl)-7-(4-methoxypyrimidin-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.388048
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.0170442
• LogD (pH = 7.4): 1.9695408
• Log P: 2.0123901
• 摩尔折射率: 98.8125 cm^3
• 极化性: 35.63909 Å^3
• 极化表面积: 85.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.83
• 极化表面积: 85.29 Å^2
• 可自由旋转的化学键: 6