N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-6-(piperidine-1-carbonyl)pyrazin-2-amine

• ChemBase编号: 712787
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(C(=O)N2CCCCC2)nc(NCC2CN(CCOC2)C)cnc1
• Canonical SMILES: CN1CCOCC(C1)CNc1cncc(n1)C(=O)N1CCCCC1
• InChI: InChI=1S/C17H27N5O2/c1-21-7-8-24-13-14(12-21)9-19-16-11-18-10-15(20-16)17(23)22-5-3-2-4-6-22/h10-11,14H,2-9,12-13H2,1H3,(H,19,20)
• InChIKey: DACHJVMTVSEWLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-6-(piperidine-1-carbonyl)pyrazin-2-amine
• IUPAC传统名: N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-6-(piperidine-1-carbonyl)pyrazin-2-amine
• 别名: N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-6-(piperidin-1-ylcarbonyl)pyrazin-2-amine

理论计算性质

JChem

• Acid pKa: 18.041227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5652146
• LogD (pH = 7.4): -0.7932843
• Log P: -0.0067245825
• 摩尔折射率: 94.5443 cm^3
• 极化性: 35.397892 Å^3
• 极化表面积: 70.59 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: 0.64
• LOG S: -2.18
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4