6-methyl-2-[3-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 844068
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1([nH]c(=O)cc(n1)C)c1cc(CN(Cc2c(cncc2)C)C)ccc1
• Canonical SMILES: CN(Cc1ccncc1C)Cc1cccc(c1)c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C20H22N4O/c1-14-11-21-8-7-18(14)13-24(3)12-16-5-4-6-17(10-16)20-22-15(2)9-19(25)23-20/h4-11H,12-13H2,1-3H3,(H,22,23,25)
• InChIKey: RTGZBRJNWTVDCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1204405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.074660145
• LogD (pH = 7.4): 1.6936737
• Log P: 2.2288024
• 摩尔折射率: 101.8789 cm^3
• 极化性: 38.000076 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -1.93
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5