4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 617549
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)nc(nc(c1)C(C)C)N
• Canonical SMILES: Nc1nc(cc(n1)C(=O)N1CCN(CC1)c1cc(C)nc(c1)C)C(C)C
• InChI: InChI=1S/C19H26N6O/c1-12(2)16-11-17(23-19(20)22-16)18(26)25-7-5-24(6-8-25)15-9-13(3)21-14(4)10-15/h9-12H,5-8H2,1-4H3,(H2,20,22,23)
• InChIKey: ARYYQFXKRVYDQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-6-isopropylpyrimidin-2-amine
• 别名: 4-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]carbonyl}-6-isopropylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.130981
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.17022409
• LogD (pH = 7.4): 0.1295597
• Log P: 1.7416383
• 摩尔折射率: 103.2361 cm^3
• 极化性: 37.97326 Å^3
• 极化表面积: 88.24 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: 1
• Log P: 1.6
• LOG S: -3.15
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3