2-methyl-7-(oxolane-2-carbonyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 529826
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: c12c(=O)[nH]c(nc1CCN(C(=O)C1OCCC1)CC2)C
• Canonical SMILES: O=C(N1CCc2c(CC1)c(=O)[nH]c(n2)C)C1CCCO1
• InChI: InChI=1S/C14H19N3O3/c1-9-15-11-5-7-17(6-4-10(11)13(18)16-9)14(19)12-3-2-8-20-12/h12H,2-8H2,1H3,(H,15,16,18)
• InChIKey: UWMRFRJMLHLHTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-(oxolane-2-carbonyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-methyl-7-(oxolane-2-carbonyl)-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-methyl-7-(tetrahydrofuran-2-ylcarbonyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.231217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9927597
• LogD (pH = 7.4): -0.9983001
• Log P: -0.9926708
• 摩尔折射率: 73.9411 cm^3
• 极化性: 27.980946 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.18
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 1