5-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine

• ChemBase编号: 494361
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(C(=O)N2CCN(C(=O)c3cocc3)CCC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: CN(c1ncc(c(n1)C)C(=O)N1CCCN(CC1)C(=O)c1ccoc1)C
• InChI: InChI=1S/C18H23N5O3/c1-13-15(11-19-18(20-13)21(2)3)17(25)23-7-4-6-22(8-9-23)16(24)14-5-10-26-12-14/h5,10-12H,4,6-9H2,1-3H3
• InChIKey: BMFFNLVIWPVHDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• IUPAC传统名: 5-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• 别名: 5-{[4-(3-furoyl)-1,4-diazepan-1-yl]carbonyl}-N,N,4-trimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3933519
• LogD (pH = 7.4): 0.3943093
• Log P: 0.39432153
• 摩尔折射率: 98.9308 cm^3
• 极化性: 35.812855 Å^3
• 极化表面积: 82.78 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: 5
• 质子供体: 0
• Log P: 0.48
• LOG S: -2.22
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 3