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

• ChemBase编号: 599862
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1c([nH]c(=O)cc1C1CC1)c1cc(CN(Cc2cn(nc2)C(C)C)C)ccc1
• Canonical SMILES: CN(Cc1cnn(c1)C(C)C)Cc1cccc(c1)c1nc(cc(=O)[nH]1)C1CC1
• InChI: InChI=1S/C22H27N5O/c1-15(2)27-14-17(11-23-27)13-26(3)12-16-5-4-6-19(9-16)22-24-20(18-7-8-18)10-21(28)25-22/h4-6,9-11,14-15,18H,7-8,12-13H2,1-3H3,(H,24,25,28)
• InChIKey: WQCLSCXZFXHUHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.087289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65023506
• LogD (pH = 7.4): 2.3496652
• Log P: 2.6286612
• 摩尔折射率: 124.2588 cm^3
• 极化性: 42.332947 Å^3
• 极化表面积: 62.52 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: 1
• Log P: 2.31
• LOG S: -3.92
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7