2-amino-6-(2-methylpropyl)-4-{2-[(propan-2-yl)amino]pyrimidin-5-yl}-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 420162
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c12c(c(c(nc1CCN(C2)CC(C)C)N)C#N)c1cnc(nc1)NC(C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)NC(C)C)CN(CC2)CC(C)C
• InChI: InChI=1S/C20H27N7/c1-12(2)10-27-6-5-17-16(11-27)18(15(7-21)19(22)26-17)14-8-23-20(24-9-14)25-13(3)4/h8-9,12-13H,5-6,10-11H2,1-4H3,(H2,22,26)(H,23,24,25)
• InChIKey: OODCHHJCFRJUIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2-methylpropyl)-4-{2-[(propan-2-yl)amino]pyrimidin-5-yl}-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2-(isopropylamino)pyrimidin-5-yl]-6-(2-methylpropyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-6-isobutyl-4-[2-(isopropylamino)-5-pyrimidinyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.378143
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.4050871
• LogD (pH = 7.4): 1.3691058
• Log P: 2.2812753
• 摩尔折射率: 110.763 cm^3
• 极化性: 41.846844 Å^3
• 极化表面积: 103.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.97
• LOG S: -3.66
• 极化表面积: 103.75 Å^2
• 可自由旋转的化学键: 5