2-amino-6-[4-(2-methyl-5-propylpyrimidin-4-yl)piperazin-1-yl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 367543
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(c2nc(ncc2CCC)C)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCN(CC1)c1cc(=O)[nH]c(n1)N)C
• InChI: InChI=1S/C16H23N7O/c1-3-4-12-10-18-11(2)19-15(12)23-7-5-22(6-8-23)13-9-14(24)21-16(17)20-13/h9-10H,3-8H2,1-2H3,(H3,17,20,21,24)
• InChIKey: YGDGSVJTKWIUIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-[4-(2-methyl-5-propylpyrimidin-4-yl)piperazin-1-yl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-6-[4-(2-methyl-5-propylpyrimidin-4-yl)piperazin-1-yl]-3H-pyrimidin-4-one
• 别名: 2-amino-6-[4-(2-methyl-5-propylpyrimidin-4-yl)piperazin-1-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.053964
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.5248181
• LogD (pH = 7.4): 2.2029831
• Log P: 2.2314482
• 摩尔折射率: 103.5478 cm^3
• 极化性: 34.161327 Å^3
• 极化表面积: 99.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.51
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 4