N-[(3-fluorophenyl)methyl]-N-methyl-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 707373
• 分子式: C18H20FN5
• 平均质量: 325.3833032
• 单一同位素质量: 325.17027389
• SMILES: c1(c(nn(c1C)C)C)c1nc(N(Cc2cc(F)ccc2)C)ncc1
• Canonical SMILES: Fc1cccc(c1)CN(c1nccc(n1)c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C18H20FN5/c1-12-17(13(2)24(4)22-12)16-8-9-20-18(21-16)23(3)11-14-6-5-7-15(19)10-14/h5-10H,11H2,1-4H3
• InChIKey: MQFOWTJOXVMLDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-N-methyl-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-N-methyl-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-(3-fluorobenzyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4929802
• LogD (pH = 7.4): 3.4955745
• Log P: 3.4956076
• 摩尔折射率: 105.3347 cm^3
• 极化性: 35.64915 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: 2.85
• LOG S: -4.01
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 9