N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 717142
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c(nn(c1C)C)C)c1nc(N(CC2Oc3c(OC2)cccc3)C)ncc1
• Canonical SMILES: CN(c1nccc(n1)c1c(C)nn(c1C)C)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-13-19(14(2)25(4)23-13)16-9-10-21-20(22-16)24(3)11-15-12-26-17-7-5-6-8-18(17)27-15/h5-10,15H,11-12H2,1-4H3
• InChIKey: VSSUGCHZZGRVCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0003502
• LogD (pH = 7.4): 3.0030189
• Log P: 3.003053
• 摩尔折射率: 115.2223 cm^3
• 极化性: 40.312077 Å^3
• 极化表面积: 65.3 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: 0
• Log P: 2.71
• LOG S: -4.17
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 4