6-(aminomethyl)-2-[4-({[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 664725
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1([nH]c(=O)cc(n1)CN)c1ccc(CN(C(c2ncccc2)COC)C)cc1
• Canonical SMILES: COCC(c1ccccn1)N(Cc1ccc(cc1)c1nc(CN)cc(=O)[nH]1)C
• InChI: InChI=1S/C21H25N5O2/c1-26(19(14-28-2)18-5-3-4-10-23-18)13-15-6-8-16(9-7-15)21-24-17(12-22)11-20(27)25-21/h3-11,19H,12-14,22H2,1-2H3,(H,24,25,27)
• InChIKey: MHOBSMQBUJUUOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.212572
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0892513
• LogD (pH = 7.4): -0.27117008
• Log P: 0.7146
• 摩尔折射率: 110.3055 cm^3
• 极化性: 42.129257 Å^3
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.3
• LOG S: -1.72
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 8