(1R,9S)-5-amino-12-methyl-3-(1-methyl-1H-pyrazol-4-yl)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase编号: 649792
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: c12c(c3cn(nc3)C)c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnn(c1)C)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C16H18N6/c1-21-8-9(7-19-21)14-11(6-17)16(18)20-12-5-10-3-4-13(15(12)14)22(10)2/h7-8,10,13H,3-5H2,1-2H3,(H2,18,20)/t10-,13+/m0/s1
• InChIKey: LSUUPLASRYUPOF-GXFFZTMASA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-12-methyl-3-(1-methyl-1H-pyrazol-4-yl)-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: (1R,9S)-5-amino-12-methyl-3-(1-methylpyrazol-4-yl)-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: (5R*,8S*)-2-amino-10-methyl-4-(1-methyl-1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.402935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6023382
• LogD (pH = 7.4): 0.17106666
• Log P: 0.98872685
• 摩尔折射率: 96.8321 cm^3
• 极化性: 32.966137 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.67
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 1