6-{3-[1-(1,4-dioxan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}-N,N-dimethylpyrimidin-4-amine

• ChemBase编号: 578130
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1n(ccc1c1cc(c2cc(ncn2)N(C)C)ccc1)CC1OCCOC1
• Canonical SMILES: CN(c1ncnc(c1)c1cccc(c1)c1ccn(n1)CC1OCCOC1)C
• InChI: InChI=1S/C20H23N5O2/c1-24(2)20-11-19(21-14-22-20)16-5-3-4-15(10-16)18-6-7-25(23-18)12-17-13-26-8-9-27-17/h3-7,10-11,14,17H,8-9,12-13H2,1-2H3
• InChIKey: UXTFOVDWJDIMKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[1-(1,4-dioxan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}-N,N-dimethylpyrimidin-4-amine
• IUPAC传统名: 6-{3-[1-(1,4-dioxan-2-ylmethyl)pyrazol-3-yl]phenyl}-N,N-dimethylpyrimidin-4-amine
• 别名: 6-{3-[1-(1,4-dioxan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}-N,N-dimethyl-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9676168
• LogD (pH = 7.4): 3.039539
• Log P: 3.0405395
• 摩尔折射率: 115.6844 cm^3
• 极化性: 41.859337 Å^3
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.85
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 5