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

• ChemBase编号: 694455
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c12c(=O)[nH]c(nc1CCN(Cc1n(ccn1)CCOC)CC2)C
• Canonical SMILES: COCCn1ccnc1CN1CCc2c(CC1)nc([nH]c2=O)C
• InChI: InChI=1S/C16H23N5O2/c1-12-18-14-4-7-20(6-3-13(14)16(22)19-12)11-15-17-5-8-21(15)9-10-23-2/h5,8H,3-4,6-7,9-11H2,1-2H3,(H,18,19,22)
• InChIKey: IPGQECJCLCXKNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-2-methyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.2360935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4785986
• LogD (pH = 7.4): -1.051592
• Log P: -0.9026695
• 摩尔折射率: 88.7648 cm^3
• 极化性: 33.474438 Å^3
• 极化表面积: 71.75 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: -1.06
• LOG S: -1.92
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5