(1R,9S)-5-amino-13-methyl-3-(1-methyl-1H-pyrazol-4-yl)-6,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-4-carbonitrile

• ChemBase编号: 562873
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c12c(c3cn(nc3)C)c(c(nc2C[C@H]2N([C@@H]1CCC2)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnn(c1)C)[C@H]1CCC[C@@H](C2)N1C
• InChI: InChI=1S/C17H20N6/c1-22-9-10(8-20-22)15-12(7-18)17(19)21-13-6-11-4-3-5-14(16(13)15)23(11)2/h8-9,11,14H,3-6H2,1-2H3,(H2,19,21)/t11-,14+/m0/s1
• InChIKey: AOTVBSXCZFJPNX-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-13-methyl-3-(1-methyl-1H-pyrazol-4-yl)-6,13-diazatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: (1R,9S)-5-amino-13-methyl-3-(1-methylpyrazol-4-yl)-6,13-diazatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-4-carbonitrile
• 别名: (5R*,9S*)-2-amino-11-methyl-4-(1-methyl-1H-pyrazol-4-yl)-5,6,7,8,9,10-hexahydro-5,9-epiminocycloocta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.402939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0161774
• LogD (pH = 7.4): 0.74595463
• Log P: 1.4332955
• 摩尔折射率: 101.4331 cm^3
• 极化性: 34.809883 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: 1.81
• LOG S: -2.25
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 1