4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(4-methoxyphenyl)methyl]-N-methylpyrimidin-2-amine

• ChemBase编号: 757159
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c(nn(c1)C)C)c1nc(N(Cc2ccc(cc2)OC)C)ncc1
• Canonical SMILES: COc1ccc(cc1)CN(c1nccc(n1)c1cn(nc1C)C)C
• InChI: InChI=1S/C18H21N5O/c1-13-16(12-23(3)21-13)17-9-10-19-18(20-17)22(2)11-14-5-7-15(24-4)8-6-14/h5-10,12H,11H2,1-4H3
• InChIKey: KGZUTGCAKVBGRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(4-methoxyphenyl)methyl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-[(4-methoxyphenyl)methyl]-N-methylpyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(4-methoxybenzyl)-N-methylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9939814
• LogD (pH = 7.4): 2.9956517
• Log P: 2.9956732
• 摩尔折射率: 106.4318 cm^3
• 极化性: 36.765537 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.83
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5