6-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 602569
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: n1c(nc(cc1NCc1c(N(CCc2ncccc2)C)nccc1)C)C(C)C
• Canonical SMILES: Cc1cc(NCc2cccnc2N(CCc2ccccn2)C)nc(n1)C(C)C
• InChI: InChI=1S/C22H28N6/c1-16(2)21-26-17(3)14-20(27-21)25-15-18-8-7-12-24-22(18)28(4)13-10-19-9-5-6-11-23-19/h5-9,11-12,14,16H,10,13,15H2,1-4H3,(H,25,26,27)
• InChIKey: LRXJLKGBBCFOJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: 2-isopropyl-6-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrimidin-4-amine
• 别名: 2-isopropyl-6-methyl-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.140163
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0527823
• LogD (pH = 7.4): 4.1697645
• Log P: 4.2868876
• 摩尔折射率: 115.4776 cm^3
• 极化性: 42.706398 Å^3
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -3.62
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 8