5-amino-3-[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase编号: 531049
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c12c(c(c(nc1C1CCN2CC1)N)C#N)c1cc(c(c(c1)CC=C)O)OC
• Canonical SMILES: C=CCc1cc(cc(c1O)OC)c1c2N3CCC(c2nc(c1C#N)N)CC3
• InChI: InChI=1S/C21H22N4O2/c1-3-4-13-9-14(10-16(27-2)20(13)26)17-15(11-22)21(23)24-18-12-5-7-25(8-6-12)19(17)18/h3,9-10,12,26H,1,4-8H2,2H3,(H2,23,24)
• InChIKey: UQWWQDOSGQJFHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-3-[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: 5-amino-3-[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: 8-(3-allyl-4-hydroxy-5-methoxyphenyl)-6-amino-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.618886
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1831112
• LogD (pH = 7.4): 3.172158
• Log P: 3.1976311
• 摩尔折射率: 107.2625 cm^3
• 极化性: 40.566223 Å^3
• 极化表面积: 95.4 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: 4
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.82
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 4