2-chloro-N-{[1-(pyrimidin-2-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}pyridine-4-carboxamide

• ChemBase编号: 525755
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: C(=O)(NCC1=CCN(Cc2ncccn2)CC1)c1cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)NCC1=CCN(CC1)Cc1ncccn1
• InChI: InChI=1S/C17H18ClN5O/c18-15-10-14(2-7-19-15)17(24)22-11-13-3-8-23(9-4-13)12-16-20-5-1-6-21-16/h1-3,5-7,10H,4,8-9,11-12H2,(H,22,24)
• InChIKey: BDLZHMBWSPCLTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[1-(pyrimidin-2-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: 2-chloro-N-{[1-(pyrimidin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl}pyridine-4-carboxamide
• 别名: 2-chloro-N-{[1-(pyrimidin-2-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.814278
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7283677
• LogD (pH = 7.4): 1.1756113
• Log P: 1.185702
• 摩尔折射率: 95.418 cm^3
• 极化性: 35.463024 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.24
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5