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

• ChemBase编号: 727943
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)Cn1ncnc1)CC2)NC1CCOC1
• Canonical SMILES: O=C(N1CCc2c(CC1)nc(nc2NC1COCC1)C)Cn1cncn1
• InChI: InChI=1S/C17H23N7O2/c1-12-20-15-3-6-23(16(25)8-24-11-18-10-19-24)5-2-14(15)17(21-12)22-13-4-7-26-9-13/h10-11,13H,2-9H2,1H3,(H,20,21,22)
• InChIKey: ABYXYCYVZZBIMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.817064
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.91116154
• LogD (pH = 7.4): -0.5310797
• Log P: -0.52321255
• 摩尔折射率: 109.3412 cm^3
• 极化性: 35.888893 Å^3
• 极化表面积: 98.06 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: 6
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.5
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 4