6-(aminomethyl)-2-(4-{[methyl(pyridin-2-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 818223
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1([nH]c(=O)cc(n1)CN)c1ccc(CN(Cc2ncccc2)C)cc1
• Canonical SMILES: NCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(Cc1ccccn1)C
• InChI: InChI=1S/C19H21N5O/c1-24(13-16-4-2-3-9-21-16)12-14-5-7-15(8-6-14)19-22-17(11-20)10-18(25)23-19/h2-10H,11-13,20H2,1H3,(H,22,23,25)
• InChIKey: COLLHXWOUAZPOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.213809
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4487627
• LogD (pH = 7.4): -0.49346155
• Log P: 0.54768765
• 摩尔折射率: 99.5167 cm^3
• 极化性: 37.75957 Å^3
• 极化表面积: 83.61 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: -0.13
• LOG S: -1.54
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 6