2-{6-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpyrimidin-4-yl}ethan-1-amine

• ChemBase编号: 637070
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(nc(nc(c1)CCN)C)N1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: NCCc1nc(C)nc(c1)N1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C17H23N5O2/c1-13-19-14(5-6-18)12-16(20-13)21-7-3-8-22(10-9-21)17(23)15-4-2-11-24-15/h2,4,11-12H,3,5-10,18H2,1H3
• InChIKey: AMBQQPNHXHIFEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpyrimidin-4-yl}ethan-1-amine
• IUPAC传统名: 2-{6-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpyrimidin-4-yl}ethanamine
• 别名: (2-{6-[4-(2-furoyl)-1,4-diazepan-1-yl]-2-methylpyrimidin-4-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.482845
• LogD (pH = 7.4): -1.2753825
• Log P: 0.86421686
• 摩尔折射率: 92.9875 cm^3
• 极化性: 34.3738 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.77
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4