methyl 2-{1-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl}acetate

• ChemBase编号: 394835
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(nc(nc(c1CC=C)C)N)N1CC(CC(=O)OC)CC1
• Canonical SMILES: C=CCc1c(C)nc(nc1N1CCC(C1)CC(=O)OC)N
• InChI: InChI=1S/C15H22N4O2/c1-4-5-12-10(2)17-15(16)18-14(12)19-7-6-11(9-19)8-13(20)21-3/h4,11H,1,5-9H2,2-3H3,(H2,16,17,18)
• InChIKey: HQNTUPITCDKWMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl}acetate
• IUPAC传统名: methyl 2-{1-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl}acetate
• 别名: methyl [1-(5-allyl-2-amino-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]acetate

理论计算性质

JChem

• Acid pKa: 16.985708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07432587
• LogD (pH = 7.4): 1.3034832
• Log P: 1.8730291
• 摩尔折射率: 84.0377 cm^3
• 极化性: 30.800022 Å^3
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.73
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 6