4-methyl-5-(prop-2-en-1-yl)-6-[4-(9H-purin-6-yl)piperazin-1-yl]pyrimidin-2-amine

• ChemBase编号: 552362
• 分子式: C17H21N9
• 平均质量: 351.40894
• 单一同位素质量: 351.19199172
• SMILES: c1(nc(nc(c1CC=C)C)N)N1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: C=CCc1c(C)nc(nc1N1CCN(CC1)c1ncnc2c1nc[nH]2)N
• InChI: InChI=1S/C17H21N9/c1-3-4-12-11(2)23-17(18)24-15(12)25-5-7-26(8-6-25)16-13-14(20-9-19-13)21-10-22-16/h3,9-10H,1,4-8H2,2H3,(H2,18,23,24)(H,19,20,21,22)
• InChIKey: JZIBFFNHFHDTMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-(prop-2-en-1-yl)-6-[4-(9H-purin-6-yl)piperazin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-5-(prop-2-en-1-yl)-6-[4-(9H-purin-6-yl)piperazin-1-yl]pyrimidin-2-amine
• 别名: 5-allyl-4-methyl-6-[4-(9H-purin-6-yl)piperazin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 9.851807
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.0065694195
• LogD (pH = 7.4): 1.3328477
• Log P: 1.894945
• 摩尔折射率: 103.3791 cm^3
• 极化性: 37.111862 Å^3
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.4
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 4