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

• ChemBase编号: 790482
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CC(N(CCN(C)C)C)CCC1
• Canonical SMILES: CN(CCN(C1CCCN(C1)C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O)C)C
• InChI: InChI=1S/C17H29N5O3/c1-12-14(16(24)19-17(25)18-12)10-15(23)22-7-5-6-13(11-22)21(4)9-8-20(2)3/h13H,5-11H2,1-4H3,(H2,18,19,24,25)
• InChIKey: MRDBDGGUFDXBHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.029693
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.526929
• LogD (pH = 7.4): -2.898755
• Log P: -1.3979485
• 摩尔折射率: 97.2769 cm^3
• 极化性: 37.052006 Å^3
• 极化表面积: 84.99 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: 2
• Log P: 0.41
• LOG S: -2.11
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6