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

• ChemBase编号: 402254
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(c(CNC(=O)c2cnc(cc2)C)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: Cc1ccc(cn1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C21H23N5O/c1-16-8-9-18(15-24-16)21(27)25-14-17-6-5-12-23-20(17)26(2)13-10-19-7-3-4-11-22-19/h3-9,11-12,15H,10,13-14H2,1-2H3,(H,25,27)
• InChIKey: DAMSFDFIZDZMSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyridine-3-carboxamide
• 别名: 6-methyl-N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.074017
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0016266
• LogD (pH = 7.4): 1.9650567
• Log P: 1.9958473
• 摩尔折射率: 106.2984 cm^3
• 极化性: 39.84395 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: 2.39
• LOG S: -5.04
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7