5-[({1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-4-yl}amino)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 765105
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1c(nc(cc1N1CCC(NCc2c(=O)[nH]c(=O)[nH]c2)CC1)C)N(C)C
• Canonical SMILES: Cc1cc(nc(n1)N(C)C)N1CCC(CC1)NCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H25N7O2/c1-11-8-14(21-16(20-11)23(2)3)24-6-4-13(5-7-24)18-9-12-10-19-17(26)22-15(12)25/h8,10,13,18H,4-7,9H2,1-3H3,(H2,19,22,25,26)
• InChIKey: MKIQOBSQCMCGBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-4-yl}amino)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[({1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-4-yl}amino)methyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[({1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-4-yl}amino)methyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.778841
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.711305
• LogD (pH = 7.4): -1.9747642
• Log P: -0.31401572
• 摩尔折射率: 100.4267 cm^3
• 极化性: 36.967846 Å^3
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.36
• LOG S: -2.98
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 5