N,N-dimethyl-5-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 498879
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(C(=O)C2CN(Cc3cnc(N(C)C)cc3)CCC2)n(ccn1)C
• Canonical SMILES: CN(c1ccc(cn1)CN1CCCC(C1)C(=O)c1nccn1C)C
• InChI: InChI=1S/C18H25N5O/c1-21(2)16-7-6-14(11-20-16)12-23-9-4-5-15(13-23)17(24)18-19-8-10-22(18)3/h6-8,10-11,15H,4-5,9,12-13H2,1-3H3
• InChIKey: VPWRAYWPNSUHGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]methyl}pyridin-2-amine
• 别名: (1-{[6-(dimethylamino)-3-pyridinyl]methyl}-3-piperidinyl)(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.794347
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.231141
• LogD (pH = 7.4): 1.463177
• Log P: 1.8654796
• 摩尔折射率: 96.5596 cm^3
• 极化性: 36.169155 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -1.42
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5