1-amino-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}cyclopentane-1-carboxamide

• ChemBase编号: 509410
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)C2(N)CCCC2)cccn1
• Canonical SMILES: O=C(C1(N)CCCC1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H25N3O2/c1-14-7-5-8-15(2)17(14)25-18-16(9-6-12-22-18)13-23-19(24)20(21)10-3-4-11-20/h5-9,12H,3-4,10-11,13,21H2,1-2H3,(H,23,24)
• InChIKey: VPYCUYNSSBFUGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}cyclopentane-1-carboxamide
• IUPAC传统名: 1-amino-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}cyclopentane-1-carboxamide
• 别名: 1-amino-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.96207
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6527195
• LogD (pH = 7.4): 2.1195889
• Log P: 3.480495
• 摩尔折射率: 98.2677 cm^3
• 极化性: 38.185753 Å^3
• 极化表面积: 77.24 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: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.49
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5