1-[2-(ethoxymethyl)-4-{[(5-methyl-1,2-oxazol-3-yl)methyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one

• ChemBase编号: 730303
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(c2c(nc(n1)COCC)CCN(C(=O)C)CC2)NCc1noc(c1)C
• Canonical SMILES: CCOCc1nc(NCc2noc(c2)C)c2c(n1)CCN(CC2)C(=O)C
• InChI: InChI=1S/C18H25N5O3/c1-4-25-11-17-20-16-6-8-23(13(3)24)7-5-15(16)18(21-17)19-10-14-9-12(2)26-22-14/h9H,4-8,10-11H2,1-3H3,(H,19,20,21)
• InChIKey: AVJOQXOYTAVYHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(ethoxymethyl)-4-{[(5-methyl-1,2-oxazol-3-yl)methyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(ethoxymethyl)-4-{[(5-methyl-1,2-oxazol-3-yl)methyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• 别名: 7-acetyl-2-(ethoxymethyl)-N-[(5-methylisoxazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 16.81837
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9869195
• LogD (pH = 7.4): 0.9894124
• Log P: 0.9894443
• 摩尔折射率: 100.0388 cm^3
• 极化性: 36.65095 Å^3
• 极化表面积: 93.38 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: 0.95
• LOG S: -2.63
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6