N-methyl-2-({5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}amino)acetamide

• ChemBase编号: 712093
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(NCC(=O)NC)cc1
• Canonical SMILES: CNC(=O)CNc1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H23N7O2/c1-19-16(26)13-23-15-5-4-14(12-22-15)17(27)24-8-3-9-25(11-10-24)18-20-6-2-7-21-18/h2,4-7,12H,3,8-11,13H2,1H3,(H,19,26)(H,22,23)
• InChIKey: QRLBHFDXDRCKAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-({5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}amino)acetamide
• IUPAC传统名: N-methyl-2-({5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}amino)acetamide
• 别名: N~1~-methyl-N~2~-{5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)carbonyl]pyridin-2-yl}glycinamide

理论计算性质

JChem

• Acid pKa: 14.716356
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.5403895
• LogD (pH = 7.4): -0.4325764
• Log P: -0.43100658
• 摩尔折射率: 104.108 cm^3
• 极化性: 37.611835 Å^3
• 极化表面积: 103.35 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: 2
• Log P: -0.49
• LOG S: -2.79
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 5