2-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 453086
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(c(CNC(=O)c2c(nccc2)C)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1cccnc1C)CCc1ccccn1
• InChI: InChI=1S/C21H23N5O/c1-16-19(9-6-12-22-16)21(27)25-15-17-7-5-13-24-20(17)26(2)14-10-18-8-3-4-11-23-18/h3-9,11-13H,10,14-15H2,1-2H3,(H,25,27)
• InChIKey: PDDRHMGYBNNVQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 2-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyridine-3-carboxamide
• 别名: 2-methyl-N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.175445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9854311
• LogD (pH = 7.4): 1.9648331
• Log P: 1.9958473
• 摩尔折射率: 106.2984 cm^3
• 极化性: 39.844707 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 2.05
• LOG S: -5.0
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7