N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-[(oxan-3-ylmethyl)amino]pyridine-3-carboxamide

• ChemBase编号: 663237
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(NCC2COCCC2)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)NCC1CCCOC1)Cc1nccn1C
• InChI: InChI=1S/C19H27N5O2/c1-3-24(13-18-20-8-9-23(18)2)19(25)16-6-7-17(22-12-16)21-11-15-5-4-10-26-14-15/h6-9,12,15H,3-5,10-11,13-14H2,1-2H3,(H,21,22)
• InChIKey: AFORMXPVMUXJPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-[(oxan-3-ylmethyl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-methylimidazol-2-yl)methyl]-6-[(oxan-3-ylmethyl)amino]pyridine-3-carboxamide
• 别名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-[(tetrahydro-2H-pyran-3-ylmethyl)amino]nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16818306
• LogD (pH = 7.4): 0.82426316
• Log P: 0.84379864
• 摩尔折射率: 103.0146 cm^3
• 极化性: 38.121624 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -4.16
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6