4-(2-methylpropyl)-6-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 846376
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(C(=O)N2CCN(c3ncccc3C)CC2)nc(nc(c1)CC(C)C)N
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)N1CCN(CC1)c1ncccc1C)C
• InChI: InChI=1S/C19H26N6O/c1-13(2)11-15-12-16(23-19(20)22-15)18(26)25-9-7-24(8-10-25)17-14(3)5-4-6-21-17/h4-6,12-13H,7-11H2,1-3H3,(H2,20,22,23)
• InChIKey: QKRLFDNDSRLGAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylpropyl)-6-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: 4-(2-methylpropyl)-6-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]pyrimidin-2-amine
• 别名: 4-isobutyl-6-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]carbonyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.143892
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6156535
• LogD (pH = 7.4): 2.660304
• Log P: 2.7753782
• 摩尔折射率: 103.9829 cm^3
• 极化性: 38.053085 Å^3
• 极化表面积: 88.24 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: 1
• Log P: 1.74
• LOG S: -3.27
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4