N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-[(oxan-4-ylmethyl)amino]pyridine-3-carboxamide

• ChemBase编号: 631977
• 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(NCC2CCOCC2)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)NCC1CCOCC1)Cc1nccn1C
• InChI: InChI=1S/C19H27N5O2/c1-3-24(14-18-20-8-9-23(18)2)19(25)16-4-5-17(22-13-16)21-12-15-6-10-26-11-7-15/h4-5,8-9,13,15H,3,6-7,10-12,14H2,1-2H3,(H,21,22)
• InChIKey: RHPUZQZGMWNXCT-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-4-ylmethyl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-methylimidazol-2-yl)methyl]-6-[(oxan-4-ylmethyl)amino]pyridine-3-carboxamide
• 别名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-[(tetrahydro-2H-pyran-4-ylmethyl)amino]nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12642793
• LogD (pH = 7.4): 0.78270304
• Log P: 0.80224186
• 摩尔折射率: 103.1134 cm^3
• 极化性: 38.121628 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: -4.17
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6