2,2,3,3-tetramethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 678358
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C1(C(C1C(=O)NCc1c(N(CCc2ncccc2)C)nccc1)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C22H30N4O/c1-21(2)18(22(21,3)4)20(27)25-15-16-9-8-13-24-19(16)26(5)14-11-17-10-6-7-12-23-17/h6-10,12-13,18H,11,14-15H2,1-5H3,(H,25,27)
• InChIKey: IVIMIONOAGOYPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,3-tetramethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: 2,2,3,3-tetramethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]cyclopropane-1-carboxamide
• 别名: 2,2,3,3-tetramethyl-N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.388964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2170036
• LogD (pH = 7.4): 3.1514924
• Log P: 3.1819038
• 摩尔折射率: 108.6399 cm^3
• 极化性: 41.76587 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: 3.72
• LOG S: -4.23
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7