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

• ChemBase编号: 335142
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c12c(ncnc1CCN(C(=O)Cn1cccc1)CC2)NCc1nocc1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2NCc1nocc1)Cn1cccc1
• InChI: InChI=1S/C18H20N6O2/c25-17(12-23-6-1-2-7-23)24-8-3-15-16(4-9-24)20-13-21-18(15)19-11-14-5-10-26-22-14/h1-2,5-7,10,13H,3-4,8-9,11-12H2,(H,19,20,21)
• InChIKey: NVTCLQFKRUPKTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.023678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7407197
• LogD (pH = 7.4): 0.7915714
• Log P: 0.79226077
• 摩尔折射率: 98.2171 cm^3
• 极化性: 35.95616 Å^3
• 极化表面积: 89.08 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: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.41
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5