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

• ChemBase编号: 726999
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1c([nH]c(=O)cc1C1CCCC1)c1ccc(CN(CCc2c[nH]nc2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C1CCCC1)CCc1c[nH]nc1
• InChI: InChI=1S/C22H27N5O/c1-27(11-10-17-13-23-24-14-17)15-16-6-8-19(9-7-16)22-25-20(12-21(28)26-22)18-4-2-3-5-18/h6-9,12-14,18H,2-5,10-11,15H2,1H3,(H,23,24)(H,25,26,28)
• InChIKey: WAMFOZOJYMAMMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.360562
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.09614181
• LogD (pH = 7.4): 1.4763417
• Log P: 2.582304
• 摩尔折射率: 113.8324 cm^3
• 极化性: 42.3393 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: 2.67
• LOG S: -4.23
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 7