3-[(2-aminopyridin-4-yl)methyl]-5-(3-methylbutyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 579535
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCNCC1)Cc1cc(ncc1)N
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccnc(c1)N)C1CCNCC1)C
• InChI: InChI=1S/C19H29N5O2/c1-13(2)3-7-19(15-5-8-21-9-6-15)17(25)24(18(26)23-19)12-14-4-10-22-16(20)11-14/h4,10-11,13,15,21H,3,5-9,12H2,1-2H3,(H2,20,22)(H,23,26)
• InChIKey: LDAASDJEFMEGRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-aminopyridin-4-yl)methyl]-5-(3-methylbutyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[(2-aminopyridin-4-yl)methyl]-5-(3-methylbutyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-[(2-aminopyridin-4-yl)methyl]-5-(3-methylbutyl)-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.593066
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.789797
• LogD (pH = 7.4): -1.1380452
• Log P: 1.339327
• 摩尔折射率: 101.12 cm^3
• 极化性: 38.843224 Å^3
• 极化表面积: 100.35 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: 4
• 质子供体: 3
• Log P: 2.03
• LOG S: -3.56
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 6