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

• ChemBase编号: 654238
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c12c(nc(nc1CCN(C(=O)Cc1onc(c1)C)CC2)C)NCCOC
• Canonical SMILES: COCCNc1nc(C)nc2c1CCN(CC2)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C18H25N5O3/c1-12-10-14(26-22-12)11-17(24)23-7-4-15-16(5-8-23)20-13(2)21-18(15)19-6-9-25-3/h10H,4-9,11H2,1-3H3,(H,19,20,21)
• InChIKey: GVWKBNXUDCKIHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.5911605
• 摩尔折射率: 99.8311 cm^3
• 极化性: 36.579075 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
• Acid pKa: 18.8063
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.18579254
• LogD (pH = 7.4): 0.58276993

Provided by Chembridge

• Log P: 0.35
• LOG S: -3.43
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1