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

• ChemBase编号: 344370
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c(CNC(=O)C2CCCC2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(C1CCCC1)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C20H26N4O/c1-24(14-11-18-10-4-5-12-21-18)19-17(9-6-13-22-19)15-23-20(25)16-7-2-3-8-16/h4-6,9-10,12-13,16H,2-3,7-8,11,14-15H2,1H3,(H,23,25)
• InChIKey: MRCCGIXTQVLKOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.310626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9320086
• LogD (pH = 7.4): 2.8664973
• Log P: 2.8969088
• 摩尔折射率: 99.7945 cm^3
• 极化性: 38.07962 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.57
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7