2-{3-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 707752
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H26N6O2/c18-15(24)13-21-7-1-4-14(12-21)16(25)22-8-3-9-23(11-10-22)17-19-5-2-6-20-17/h2,5-6,14H,1,3-4,7-13H2,(H2,18,24)
• InChIKey: PBYCOFOVWNUSBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(3-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.111774
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7243476
• LogD (pH = 7.4): -1.078679
• Log P: -0.715887
• 摩尔折射率: 95.7627 cm^3
• 极化性: 36.13974 Å^3
• 极化表面积: 95.66 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: 0.25
• LOG S: -3.25
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4