6-methyl-2-{2-[(2-methyl-5-propylpyrimidin-4-yl)amino]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 508776
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1c(c(cnc1C)CCC)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: CCCc1cnc(nc1NCCc1nc(C)cc(=O)[nH]1)C
• InChI: InChI=1S/C15H21N5O/c1-4-5-12-9-17-11(3)19-15(12)16-7-6-13-18-10(2)8-14(21)20-13/h8-9H,4-7H2,1-3H3,(H,16,17,19)(H,18,20,21)
• InChIKey: LWPDPFKGHKVROT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.247414
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1788676
• LogD (pH = 7.4): 1.8955239
• Log P: 1.9263494
• 摩尔折射率: 85.4063 cm^3
• 极化性: 30.75112 Å^3
• 极化表面积: 79.27 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: 2
• Log P: 1.72
• LOG S: -2.77
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6