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

• ChemBase编号: 829342
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c12c(=O)[nH]c(nc1CCN(Cc1oc(cc1)CCC)CC2)C
• Canonical SMILES: CCCc1ccc(o1)CN1CCc2c(CC1)nc([nH]c2=O)C
• InChI: InChI=1S/C17H23N3O2/c1-3-4-13-5-6-14(22-13)11-20-9-7-15-16(8-10-20)18-12(2)19-17(15)21/h5-6H,3-4,7-11H2,1-2H3,(H,18,19,21)
• InChIKey: MGSSEXYTXQJABI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-[(5-propylfuran-2-yl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-methyl-7-[(5-propylfuran-2-yl)methyl]-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-methyl-7-[(5-propyl-2-furyl)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: 9.321333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6502342
• LogD (pH = 7.4): 0.0801059
• Log P: 0.97841173
• 摩尔折射率: 87.2084 cm^3
• 极化性: 32.8182 Å^3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.65
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4