2-{[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]amino}-1-(3,4-dimethoxyphenyl)ethan-1-ol

• ChemBase编号: 840053
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1c(c(c(nc1N)C)CC=C)NCC(c1cc(c(cc1)OC)OC)O
• Canonical SMILES: C=CCc1c(NCC(c2ccc(c(c2)OC)OC)O)nc(nc1C)N
• InChI: InChI=1S/C18H24N4O3/c1-5-6-13-11(2)21-18(19)22-17(13)20-10-14(23)12-7-8-15(24-3)16(9-12)25-4/h5,7-9,14,23H,1,6,10H2,2-4H3,(H3,19,20,21,22)
• InChIKey: YKICYSYZAARJDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.056482
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.1532356
• LogD (pH = 7.4): 1.3386488
• Log P: 1.9755677
• 摩尔折射率: 100.2563 cm^3
• 极化性: 36.79514 Å^3
• 极化表面积: 102.52 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: 5
• 质子供体: 3
• Log P: 2.84
• LOG S: -3.21
• 极化表面积: 102.52 Å^2
• 可自由旋转的化学键: 8