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

• ChemBase编号: 483641
• 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(NCC2OCCCC2)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)NCC1CCCCO1)Cc1nccn1C
• InChI: InChI=1S/C19H27N5O2/c1-3-24(14-18-20-9-10-23(18)2)19(25)15-7-8-17(21-12-15)22-13-16-6-4-5-11-26-16/h7-10,12,16H,3-6,11,13-14H2,1-2H3,(H,21,22)
• InChIKey: NAADVMXEESTVTI-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-2-ylmethyl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-methylimidazol-2-yl)methyl]-6-[(oxan-2-ylmethyl)amino]pyridine-3-carboxamide
• 别名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-[(tetrahydro-2H-pyran-2-ylmethyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 19.078827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.57339525
• LogD (pH = 7.4): 1.2241694
• Log P: 1.2436128
• 摩尔折射率: 102.6756 cm^3
• 极化性: 38.121555 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: 1.51
• LOG S: -4.46
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6