N-[2-(1-methylpiperidin-2-yl)ethyl]-6-[(pyridin-2-ylmethyl)amino]pyridine-3-carboxamide

• ChemBase编号: 438418
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(NCc2ncccc2)cc1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)NCc1ccccn1
• InChI: InChI=1S/C20H27N5O/c1-25-13-5-3-7-18(25)10-12-22-20(26)16-8-9-19(23-14-16)24-15-17-6-2-4-11-21-17/h2,4,6,8-9,11,14,18H,3,5,7,10,12-13,15H2,1H3,(H,22,26)(H,23,24)
• InChIKey: JURMLVQQLPLOEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-[(pyridin-2-ylmethyl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-[(pyridin-2-ylmethyl)amino]pyridine-3-carboxamide
• 别名: N-[2-(1-methyl-2-piperidinyl)ethyl]-6-[(2-pyridinylmethyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.630436
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9212357
• LogD (pH = 7.4): -0.32337686
• Log P: 1.4741354
• 摩尔折射率: 105.0137 cm^3
• 极化性: 39.466503 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -4.17
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7