N4-methyl-6-(morpholin-4-yl)-N4-[2-(1H-pyrazol-4-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 396131
• 分子式: C14H21N7O
• 平均质量: 303.36284
• 单一同位素质量: 303.18075833
• SMILES: n1c(cc(nc1N)N(CCc1c[nH]nc1)C)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C14H21N7O/c1-20(3-2-11-9-16-17-10-11)12-8-13(19-14(15)18-12)21-4-6-22-7-5-21/h8-10H,2-7H2,1H3,(H,16,17)(H2,15,18,19)
• InChIKey: QPSITMUDIZMHBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-6-(morpholin-4-yl)-N4-[2-(1H-pyrazol-4-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4-methyl-6-(morpholin-4-yl)-N4-[2-(1H-pyrazol-4-yl)ethyl]pyrimidine-2,4-diamine
• 别名: N~4~-methyl-6-morpholin-4-yl-N~4~-[2-(1H-pyrazol-4-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Log P: 1.4034162
• 摩尔折射率: 88.9824 cm^3
• 极化性: 31.167225 Å^3
• 极化表面积: 96.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.499608
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.122046076
• LogD (pH = 7.4): 1.2956835

Provided by Chembridge

• Log P: 1.11
• LOG S: -2.36
• 极化表面积: 96.19 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2