6-methyl-2-[(2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}ethyl)amino]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 661044
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: [nH]1c(nc(cc1=O)C)NCCNc1nc(nc(c1)C)c1cnccc1
• Canonical SMILES: Cc1cc(NCCNc2nc(C)cc(=O)[nH]2)nc(n1)c1cccnc1
• InChI: InChI=1S/C17H19N7O/c1-11-8-14(23-16(21-11)13-4-3-5-18-10-13)19-6-7-20-17-22-12(2)9-15(25)24-17/h3-5,8-10H,6-7H2,1-2H3,(H,19,21,23)(H2,20,22,24,25)
• InChIKey: VUBQGCMROBMFEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.102222
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.94392526
• LogD (pH = 7.4): 1.4820768
• Log P: 1.503383
• 摩尔折射率: 107.8485 cm^3
• 极化性: 35.8165 Å^3
• 极化表面积: 104.19 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: 3
• Log P: 1.45
• LOG S: -2.89
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 6