N-ethyl-5-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 612104
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: C(=O)(N1CCN(Cc2cnc(nc2)NCC)CCC1)c1occc1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C17H23N5O2/c1-2-18-17-19-11-14(12-20-17)13-21-6-4-7-22(9-8-21)16(23)15-5-3-10-24-15/h3,5,10-12H,2,4,6-9,13H2,1H3,(H,18,19,20)
• InChIKey: KLWAROAUOCZTPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}pyrimidin-2-amine
• 别名: N-ethyl-5-{[4-(2-furoyl)-1,4-diazepan-1-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5231088
• LogD (pH = 7.4): 0.49247658
• Log P: 0.54789907
• 摩尔折射率: 94.4015 cm^3
• 极化性: 34.526127 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.21
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5