1-[2-methyl-4-(morpholin-4-yl)-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: 616409
• 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)N1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(CC1)nc(nc2N1CCOCC1)C)Cn1cncn1
• InChI: InChI=1S/C17H23N7O2/c1-13-20-15-3-5-22(16(25)10-24-12-18-11-19-24)4-2-14(15)17(21-13)23-6-8-26-9-7-23/h11-12H,2-10H2,1H3
• InChIKey: DEXXKZYOZWXWGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-4-(morpholin-4-yl)-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-(morpholin-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 2-methyl-4-morpholin-4-yl-7-(1H-1,2,4-triazol-1-ylacetyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.33923316
• LogD (pH = 7.4): -0.01734167
• Log P: -0.011186964
• 摩尔折射率: 109.0404 cm^3
• 极化性: 35.888416 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.15
• LOG S: -2.13
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3