N2,N2,6-trimethyl-N4-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 413174
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: c1(nc(cc(n1)C)NCc1c(N(CCc2ncccc2)C)nccc1)N(C)C
• Canonical SMILES: Cc1cc(NCc2cccnc2N(CCc2ccccn2)C)nc(n1)N(C)C
• InChI: InChI=1S/C21H27N7/c1-16-14-19(26-21(25-16)27(2)3)24-15-17-8-7-12-23-20(17)28(4)13-10-18-9-5-6-11-22-18/h5-9,11-12,14H,10,13,15H2,1-4H3,(H,24,25,26)
• InChIKey: JGCHZFBGTRMUPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,6-trimethyl-N4-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,6-trimethyl-N4-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrimidine-2,4-diamine
• 别名: N~2~,N~2~,6-trimethyl-N~4~-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 19.293764
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.32230496
• LogD (pH = 7.4): 2.5069518
• Log P: 3.0697587
• 摩尔折射率: 116.0264 cm^3
• 极化性: 42.076637 Å^3
• 极化表面积: 70.07 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: 3.73
• LOG S: -3.84
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 8