N-benzyl-N-methyl-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 481128
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(c(nn(c1C)C)C)c1nc(N(Cc2ccccc2)C)ncc1
• Canonical SMILES: CN(c1nccc(n1)c1c(C)nn(c1C)C)Cc1ccccc1
• InChI: InChI=1S/C18H21N5/c1-13-17(14(2)23(4)21-13)16-10-11-19-18(20-16)22(3)12-15-8-6-5-7-9-15/h5-11H,12H2,1-4H3
• InChIKey: NNPKGSXVMORWIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3502781
• LogD (pH = 7.4): 3.3528726
• Log P: 3.3529058
• 摩尔折射率: 105.1183 cm^3
• 极化性: 36.03284 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.76
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4