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

• ChemBase编号: 466913
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(N2CCOCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCOCC1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H24N6O2/c26-18(16-3-4-17(22-15-16)23-11-13-27-14-12-23)24-7-2-8-25(10-9-24)19-20-5-1-6-21-19/h1,3-6,15H,2,7-14H2
• InChIKey: XFTGGUXXILTITG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(morpholin-4-yl)pyridine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[6-(morpholin-4-yl)pyridine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-[(6-morpholin-4-ylpyridin-3-yl)carbonyl]-4-pyrimidin-2-yl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0094486
• LogD (pH = 7.4): 1.0899116
• Log P: 1.0910419
• 摩尔折射率: 104.6138 cm^3
• 极化性: 38.18828 Å^3
• 极化表面积: 74.69 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: 5
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.47
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 3