6-[(oxan-2-ylmethyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 768394
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(NCC2OCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCC1CCCCO1)NCCCc1ccccn1
• InChI: InChI=1S/C20H26N4O2/c25-20(22-12-5-7-17-6-1-3-11-21-17)16-9-10-19(23-14-16)24-15-18-8-2-4-13-26-18/h1,3,6,9-11,14,18H,2,4-5,7-8,12-13,15H2,(H,22,25)(H,23,24)
• InChIKey: RGIUMFIOKREMPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(oxan-2-ylmethyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[(oxan-2-ylmethyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: N-(3-pyridin-2-ylpropyl)-6-[(tetrahydro-2H-pyran-2-ylmethyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.63775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7015651
• LogD (pH = 7.4): 1.8717524
• Log P: 1.8742297
• 摩尔折射率: 102.6271 cm^3
• 极化性: 38.635944 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -2.46
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 8