4-methyl-6-[4-(morpholine-4-carbonyl)piperazin-1-yl]-5-(prop-2-en-1-yl)pyrimidin-2-amine

• ChemBase编号: 737462
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(nc(nc(c1CC=C)C)N)N1CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: C=CCc1c(C)nc(nc1N1CCN(CC1)C(=O)N1CCOCC1)N
• InChI: InChI=1S/C17H26N6O2/c1-3-4-14-13(2)19-16(18)20-15(14)21-5-7-22(8-6-21)17(24)23-9-11-25-12-10-23/h3H,1,4-12H2,2H3,(H2,18,19,20)
• InChIKey: MMCQDRLXAHPDTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[4-(morpholine-4-carbonyl)piperazin-1-yl]-5-(prop-2-en-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[4-(morpholine-4-carbonyl)piperazin-1-yl]-5-(prop-2-en-1-yl)pyrimidin-2-amine
• 别名: 5-allyl-4-methyl-6-[4-(morpholin-4-ylcarbonyl)piperazin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.982368
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.99160326
• LogD (pH = 7.4): 0.24630986
• Log P: 0.80135787
• 摩尔折射率: 98.8555 cm^3
• 极化性: 36.048885 Å^3
• 极化表面积: 87.82 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: 0.69
• LOG S: -2.54
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 3