N-(1-methoxypropan-2-yl)-2-methyl-7-(5-methyl-1,3-oxazole-4-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 595610
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(C(=O)N2CCc3c(nc(nc3CC2)C)NC(COC)C)ncoc1C
• Canonical SMILES: COCC(Nc1nc(C)nc2c1CCN(CC2)C(=O)c1ncoc1C)C
• InChI: InChI=1S/C18H25N5O3/c1-11(9-25-4)20-17-14-5-7-23(8-6-15(14)21-13(3)22-17)18(24)16-12(2)26-10-19-16/h10-11H,5-9H2,1-4H3,(H,20,21,22)
• InChIKey: MGTQCWUOQAMNKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-2-methyl-7-(5-methyl-1,3-oxazole-4-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(1-methoxypropan-2-yl)-2-methyl-7-(5-methyl-1,3-oxazole-4-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(2-methoxy-1-methylethyl)-2-methyl-7-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.138182
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.50995165
• LogD (pH = 7.4): 0.8915985
• Log P: 0.89952046
• 摩尔折射率: 99.7746 cm^3
• 极化性: 36.381615 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.91
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 5