1-(furan-2-carbonyl)-4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-1,4-diazepane

• ChemBase编号: 751463
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C18H24N4O2/c1-13(2)15-12-17(20-14(3)19-15)21-7-5-8-22(10-9-21)18(23)16-6-4-11-24-16/h4,6,11-13H,5,7-10H2,1-3H3
• InChIKey: BMEXJILKJUVDST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-1,4-diazepane
• IUPAC传统名: 1-(furan-2-carbonyl)-4-(6-isopropyl-2-methylpyrimidin-4-yl)-1,4-diazepane
• 别名: 1-(2-furoyl)-4-(6-isopropyl-2-methylpyrimidin-4-yl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.596511
• LogD (pH = 7.4): 2.6951137
• Log P: 2.7685611
• 摩尔折射率: 94.1298 cm^3
• 极化性: 34.68032 Å^3
• 极化表面积: 62.47 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: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.21
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3