5-amino-3-[1-(4-methylpyridin-2-yl)-1H-pyrrol-2-yl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase编号: 406204
• 分子式: C21H20N6
• 平均质量: 356.4237
• 单一同位素质量: 356.17494467
• SMILES: c1(c2n(c3nccc(c3)C)ccc2)c2c(nc(c1C#N)N)C1CCN2CC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccn1c1nccc(c1)C)N1CCC2CC1
• InChI: InChI=1S/C21H20N6/c1-13-4-7-24-17(11-13)27-8-2-3-16(27)18-15(12-22)21(23)25-19-14-5-9-26(10-6-14)20(18)19/h2-4,7-8,11,14H,5-6,9-10H2,1H3,(H2,23,25)
• InChIKey: LVWWNAZIQNXYPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-3-[1-(4-methylpyridin-2-yl)-1H-pyrrol-2-yl]-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: 5-amino-3-[1-(4-methylpyridin-2-yl)pyrrol-2-yl]-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: 6-amino-8-[1-(4-methylpyridin-2-yl)-1H-pyrrol-2-yl]-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1100538
• LogD (pH = 7.4): 3.3284006
• Log P: 3.3320231
• 摩尔折射率: 117.3588 cm^3
• 极化性: 40.342472 Å^3
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.93
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 2