N2,N2-dimethyl-N3-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazine-2,3-diamine

• ChemBase编号: 514304
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(c(NCC2Cc3c(OCC2)cccc3)nccn1)N(C)C
• Canonical SMILES: CN(c1nccnc1NCC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C17H22N4O/c1-21(2)17-16(18-8-9-19-17)20-12-13-7-10-22-15-6-4-3-5-14(15)11-13/h3-6,8-9,13H,7,10-12H2,1-2H3,(H,18,20)
• InChIKey: UJFWABSBJXUPPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N3-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazine-2,3-diamine
• IUPAC传统名: N2,N2-dimethyl-N3-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazine-2,3-diamine
• 别名: N,N-dimethyl-N'-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazine-2,3-diamine

理论计算性质

JChem

• Acid pKa: 18.686445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4985723
• LogD (pH = 7.4): 2.4991028
• Log P: 2.4991097
• 摩尔折射率: 90.1654 cm^3
• 极化性: 33.170536 Å^3
• 极化表面积: 50.28 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: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.38
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4