2-amino-6-methyl-4-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 864400
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c12c(c3n[nH]c(c3)CC(C)C)c(c(nc1CCN(C2)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1n[nH]c(c1)CC(C)C)CN(CC2)C
• InChI: InChI=1S/C17H22N6/c1-10(2)6-11-7-15(22-21-11)16-12(8-18)17(19)20-14-4-5-23(3)9-13(14)16/h7,10H,4-6,9H2,1-3H3,(H2,19,20)(H,21,22)
• InChIKey: YZBHSKDTHKSQDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-methyl-4-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-methyl-4-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(5-isobutyl-1H-pyrazol-3-yl)-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.447423
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.79270214
• LogD (pH = 7.4): 0.93294084
• Log P: 2.179241
• 摩尔折射率: 93.186 cm^3
• 极化性: 35.5458 Å^3
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.8
• LOG S: -3.11
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 3