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

• ChemBase编号: 784761
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(N2CCNCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCNCC1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H25N7O/c27-18(16-3-4-17(23-15-16)24-11-7-20-8-12-24)25-9-2-10-26(14-13-25)19-21-5-1-6-22-19/h1,3-6,15,20H,2,7-14H2
• InChIKey: OENDNLGSLOHOEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(piperazin-1-yl)pyridine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[6-(piperazin-1-yl)pyridine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-[(6-piperazin-1-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: 1
• LogD (pH = 5.5): -2.183033
• LogD (pH = 7.4): -0.60472155
• Log P: 0.77361405
• 摩尔折射率: 106.2947 cm^3
• 极化性: 39.003063 Å^3
• 极化表面积: 77.49 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: 1
• Log P: 0.07
• LOG S: -3.25
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 3