4-(4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperazin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase编号: 617078
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(N2CCN(Cc3cc(c(cc3)OC)COC)CC2)cc(nc1N)C
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C19H27N5O2/c1-14-10-18(22-19(20)21-14)24-8-6-23(7-9-24)12-15-4-5-17(26-3)16(11-15)13-25-2/h4-5,10-11H,6-9,12-13H2,1-3H3,(H2,20,21,22)
• InChIKey: FFOIDMUCVQJIRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperazin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-(4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperazin-1-yl)-6-methylpyrimidin-2-amine
• 别名: 4-{4-[4-methoxy-3-(methoxymethyl)benzyl]piperazin-1-yl}-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.019035
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3590958
• LogD (pH = 7.4): 1.1716542
• Log P: 2.0231652
• 摩尔折射率: 105.3953 cm^3
• 极化性: 39.06214 Å^3
• 极化表面积: 76.74 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.32
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 6