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

• ChemBase编号: 554223
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CC(c2n(ccn2)CC2CCC2)CCC1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C18H23N5O3/c24-16-14(9-20-18(26)21-16)17(25)23-7-2-5-13(11-23)15-19-6-8-22(15)10-12-3-1-4-12/h6,8-9,12-13H,1-5,7,10-11H2,(H2,20,21,24,26)
• InChIKey: KDHINNBIYBYBCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.974657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4153935
• LogD (pH = 7.4): 0.21130082
• Log P: 0.25138795
• 摩尔折射率: 94.1366 cm^3
• 极化性: 35.954037 Å^3
• 极化表面积: 96.33 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: 0.05
• LOG S: -3.16
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 4