4-{[(5-chloro-2-methoxyphenyl)methyl](methyl)amino}-N-cyclopropylpyridine-2-carboxamide

• ChemBase编号: 717467
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: C(=O)(c1cc(N(Cc2c(ccc(c2)Cl)OC)C)ccn1)NC1CC1
• Canonical SMILES: COc1ccc(cc1CN(c1ccnc(c1)C(=O)NC1CC1)C)Cl
• InChI: InChI=1S/C18H20ClN3O2/c1-22(11-12-9-13(19)3-6-17(12)24-2)15-7-8-20-16(10-15)18(23)21-14-4-5-14/h3,6-10,14H,4-5,11H2,1-2H3,(H,21,23)
• InChIKey: XCVSEFANDSGKFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(5-chloro-2-methoxyphenyl)methyl](methyl)amino}-N-cyclopropylpyridine-2-carboxamide
• IUPAC传统名: 4-{[(5-chloro-2-methoxyphenyl)methyl](methyl)amino}-N-cyclopropylpyridine-2-carboxamide
• 别名: 4-[(5-chloro-2-methoxybenzyl)(methyl)amino]-N-cyclopropyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.687381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8973968
• LogD (pH = 7.4): 2.9593394
• Log P: 2.960195
• 摩尔折射率: 95.0246 cm^3
• 极化性: 35.86611 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.58
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6