1-[6-(4-methylpiperidin-1-yl)pyridine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase编号: 671611
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(N2CCC(CC2)C)cc1
• Canonical SMILES: CC1CCN(CC1)c1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H28N6O/c1-17-6-12-25(13-7-17)19-5-4-18(16-24-19)20(28)26-10-3-11-27(15-14-26)21-22-8-2-9-23-21/h2,4-5,8-9,16-17H,3,6-7,10-15H2,1H3
• InChIKey: KFSHKNKEJSXZHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(4-methylpiperidin-1-yl)pyridine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[6-(4-methylpiperidin-1-yl)pyridine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-{[6-(4-methyl-1-piperidinyl)-3-pyridinyl]carbonyl}-4-(2-pyrimidinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3574045
• LogD (pH = 7.4): 2.445675
• Log P: 2.4469275
• 摩尔折射率: 112.2299 cm^3
• 极化性: 41.151295 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -5.19
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3