6-amino-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 733175
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(c(nc[nH]1)C)CN1CC(CNC(=O)c2cnc(cc2)N)CCC1
• Canonical SMILES: Nc1ccc(cn1)C(=O)NCC1CCCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H24N6O/c1-12-15(22-11-21-12)10-23-6-2-3-13(9-23)7-20-17(24)14-4-5-16(18)19-8-14/h4-5,8,11,13H,2-3,6-7,9-10H2,1H3,(H2,18,19)(H,20,24)(H,21,22)
• InChIKey: CUDIXRFGOILHNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: 6-amino-N-({1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• 别名: 6-amino-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.960174
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0098088
• LogD (pH = 7.4): -0.985243
• Log P: -0.21824068
• 摩尔折射率: 95.0968 cm^3
• 极化性: 35.270996 Å^3
• 极化表面积: 99.93 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: 3
• Log P: 0.63
• LOG S: -2.13
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 5