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

• ChemBase编号: 728455
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1([nH]c(=O)c2c(n1)CCN(C(=O)C1OCCCC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)c(=O)[nH]c(n2)N(C)C)C1CCCCO1
• InChI: InChI=1S/C16H24N4O3/c1-19(2)16-17-12-7-9-20(8-6-11(12)14(21)18-16)15(22)13-5-3-4-10-23-13/h13H,3-10H2,1-2H3,(H,17,18,21)
• InChIKey: QCQFGKPRKYVASO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-(oxane-2-carbonyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-(oxane-2-carbonyl)-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-(dimethylamino)-7-(tetrahydro-2H-pyran-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: 9.015814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33021468
• LogD (pH = 7.4): -0.29479757
• Log P: -0.2848955
• 摩尔折射率: 87.4102 cm^3
• 极化性: 32.79774 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.66
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2