4-methyl-6-[(3R)-3-methylpiperazin-1-yl]-5-(prop-2-en-1-yl)pyrimidin-2-amine

• ChemBase编号: 863442
• 分子式: C13H21N5
• 平均质量: 247.33934
• 单一同位素质量: 247.1796957
• SMILES: c1(nc(nc(c1CC=C)C)N)N1C[C@H](NCC1)C
• Canonical SMILES: C=CCc1c(C)nc(nc1N1CCN[C@@H](C1)C)N
• InChI: InChI=1S/C13H21N5/c1-4-5-11-10(3)16-13(14)17-12(11)18-7-6-15-9(2)8-18/h4,9,15H,1,5-8H2,2-3H3,(H2,14,16,17)/t9-/m1/s1
• InChIKey: IZYSHSYIDZWYEK-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[(3R)-3-methylpiperazin-1-yl]-5-(prop-2-en-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[(3R)-3-methylpiperazin-1-yl]-5-(prop-2-en-1-yl)pyrimidin-2-amine
• 别名: 5-allyl-4-methyl-6-[(3R)-3-methylpiperazin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.98204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0463495
• LogD (pH = 7.4): -0.2727869
• Log P: 1.7126845
• 摩尔折射率: 76.1638 cm^3
• 极化性: 27.862171 Å^3
• 极化表面积: 67.07 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: 3
• 质子供体: 2
• Log P: 1.45
• LOG S: -1.52
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3