2-[4-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenyl]-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 764429
• 分子式: C18H18F3N5O
• 平均质量: 377.3636296
• 单一同位素质量: 377.14634488
• SMILES: n1c(cc(=O)[nH]c1c1ccc(CN(CCc2c[nH]nc2)C)cc1)C(F)(F)F
• Canonical SMILES: CN(Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C(F)(F)F)CCc1c[nH]nc1
• InChI: InChI=1S/C18H18F3N5O/c1-26(7-6-13-9-22-23-10-13)11-12-2-4-14(5-3-12)17-24-15(18(19,20)21)8-16(27)25-17/h2-5,8-10H,6-7,11H2,1H3,(H,22,23)(H,24,25,27)
• InChIKey: OPWVIHZWQPUYOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenyl]-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[4-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenyl]-6-(trifluoromethyl)-3H-pyrimidin-4-one
• 别名: 2-[4-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenyl]-6-(trifluoromethyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.112084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.75348663
• LogD (pH = 7.4): 0.8176893
• Log P: 1.5168246
• 摩尔折射率: 98.1385 cm^3
• 极化性: 34.9619 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.34
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 6