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

• ChemBase编号: 839801
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1ccc(CN(CCn2nccc2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1nc(C)c(c(=O)[nH]1)C)CCn1cccn1
• InChI: InChI=1S/C19H23N5O/c1-14-15(2)21-18(22-19(14)25)17-7-5-16(6-8-17)13-23(3)11-12-24-10-4-9-20-24/h4-10H,11-13H2,1-3H3,(H,21,22,25)
• InChIKey: ZUKNTUFTFUDKMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.106743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6294239
• LogD (pH = 7.4): 1.1321925
• Log P: 1.7898575
• 摩尔折射率: 111.7315 cm^3
• 极化性: 37.5395 Å^3
• 极化表面积: 62.52 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.37
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6