N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase编号: 559658
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCCNc1nc(nc(c1)C)CCCC
• Canonical SMILES: CCCCc1nc(NCCNC(=O)C2CCC(=O)NC(=O)N2)cc(n1)C
• InChI: InChI=1S/C17H26N6O3/c1-3-4-5-13-20-11(2)10-14(22-13)18-8-9-19-16(25)12-6-7-15(24)23-17(26)21-12/h10,12H,3-9H2,1-2H3,(H,19,25)(H,18,20,22)(H2,21,23,24,26)
• InChIKey: DIPQSQLKGWKQDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC传统名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2,7-dioxo-1,3-diazepane-4-carboxamide
• 别名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2,7-dioxo-1,3-diazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.256494
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.8242347
• LogD (pH = 7.4): 0.44781473
• Log P: 0.5684547
• 摩尔折射率: 97.3547 cm^3
• 极化性: 36.442924 Å^3
• 极化表面积: 125.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.82
• LOG S: -2.54
• 极化表面积: 125.11 Å^2
• 可自由旋转的化学键: 8