2-amino-4-[2-(benzylamino)pyrimidin-5-yl]-6-cyclopropylpyridine-3-carbonitrile

• ChemBase编号: 572443
• 分子式: C20H18N6
• 平均质量: 342.39712
• 单一同位素质量: 342.15929461
• SMILES: c1(c(nc(cc1c1cnc(nc1)NCc1ccccc1)C1CC1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)NCc1ccccc1)C1CC1
• InChI: InChI=1S/C20H18N6/c21-9-17-16(8-18(14-6-7-14)26-19(17)22)15-11-24-20(25-12-15)23-10-13-4-2-1-3-5-13/h1-5,8,11-12,14H,6-7,10H2,(H2,22,26)(H,23,24,25)
• InChIKey: FBIZPSMEWHDUNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[2-(benzylamino)pyrimidin-5-yl]-6-cyclopropylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2-(benzylamino)pyrimidin-5-yl]-6-cyclopropylpyridine-3-carbonitrile
• 别名: 2-amino-4-[2-(benzylamino)pyrimidin-5-yl]-6-cyclopropylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.555745
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8830712
• LogD (pH = 7.4): 2.8880558
• Log P: 2.8881197
• 摩尔折射率: 103.1802 cm^3
• 极化性: 38.872803 Å^3
• 极化表面积: 100.51 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: 4
• 质子供体: 2
• Log P: 3.66
• LOG S: -5.09
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 5