6-[(1,4-dioxan-2-ylmethyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 602429
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(NCC2OCCOC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCC1COCCO1)NCCCc1ccccn1
• InChI: InChI=1S/C19H24N4O3/c24-19(21-9-3-5-16-4-1-2-8-20-16)15-6-7-18(22-12-15)23-13-17-14-25-10-11-26-17/h1-2,4,6-8,12,17H,3,5,9-11,13-14H2,(H,21,24)(H,22,23)
• InChIKey: BLGYWKMIHWIQQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1,4-dioxan-2-ylmethyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[(1,4-dioxan-2-ylmethyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[(1,4-dioxan-2-ylmethyl)amino]-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.637569
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.63291234
• LogD (pH = 7.4): 0.80288947
• Log P: 0.80536306
• 摩尔折射率: 99.5596 cm^3
• 极化性: 37.504375 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -1.64
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 8