2-amino-6-(propan-2-yl)-4-{2-[(propan-2-yl)amino]pyrimidin-5-yl}pyridine-3-carbonitrile

• ChemBase编号: 441118
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c1(c(nc(cc1c1cnc(nc1)NC(C)C)C(C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)NC(C)C)C(C)C
• InChI: InChI=1S/C16H20N6/c1-9(2)14-5-12(13(6-17)15(18)22-14)11-7-19-16(20-8-11)21-10(3)4/h5,7-10H,1-4H3,(H2,18,22)(H,19,20,21)
• InChIKey: UDTXYTZGGWGBRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(propan-2-yl)-4-{2-[(propan-2-yl)amino]pyrimidin-5-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-isopropyl-4-[2-(isopropylamino)pyrimidin-5-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-isopropyl-4-[2-(isopropylamino)pyrimidin-5-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.422457
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.394837
• LogD (pH = 7.4): 2.4006805
• Log P: 2.4007556
• 摩尔折射率: 89.5372 cm^3
• 极化性: 33.682068 Å^3
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.23
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 4