2-(3-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}phenyl)-6-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 543123
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1cc(CN(Cc2[nH]ncc2)C)ccc1
• Canonical SMILES: CN(Cc1ccn[nH]1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1cccnc1
• InChI: InChI=1S/C21H20N6O/c1-27(14-18-7-9-23-26-18)13-15-4-2-5-16(10-15)21-24-19(11-20(28)25-21)17-6-3-8-22-12-17/h2-12H,13-14H2,1H3,(H,23,26)(H,24,25,28)
• InChIKey: ZWVYZDROZCXSOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}phenyl)-6-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(3-{[methyl(2H-pyrazol-3-ylmethyl)amino]methyl}phenyl)-6-(pyridin-3-yl)-3H-pyrimidin-4-one
• 别名: 2-(3-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}phenyl)-6-(3-pyridinyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.048526
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4769197
• LogD (pH = 7.4): 1.0568596
• Log P: 1.2047361
• 摩尔折射率: 110.2666 cm^3
• 极化性: 40.853176 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.97
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 6