5-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 383084
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1cn(C)c(=O)[nH]c1=O)C
• InChI: InChI=1S/C18H26N6O3/c1-21(2)9-10-23-8-6-19-15(23)13-5-4-7-24(11-13)17(26)14-12-22(3)18(27)20-16(14)25/h6,8,12-13H,4-5,7,9-11H2,1-3H3,(H,20,25,27)
• InChIKey: ZEGRKAWYIUAJCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)-1-methyl-3H-pyrimidine-2,4-dione
• 别名: 5-[(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)carbonyl]-1-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.2469635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.215558
• LogD (pH = 7.4): -2.2703218
• Log P: -1.2975492
• 摩尔折射率: 100.5094 cm^3
• 极化性: 38.19852 Å^3
• 极化表面积: 90.78 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: 1
• Log P: -1.75
• LOG S: -1.75
• 极化表面积: 96.23 Å^2
• 可自由旋转的化学键: 5