N-cyclopropyl-4-{methyl[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}pyridine-2-carboxamide

• ChemBase编号: 627912
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c([nH]c2c1c(ccc2)C)CCN(c1cc(C(=O)NC2CC2)ncc1)C
• Canonical SMILES: CN(c1ccnc(c1)C(=O)NC1CC1)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H23N5O/c1-13-4-3-5-16-19(13)24-18(23-16)9-11-25(2)15-8-10-21-17(12-15)20(26)22-14-6-7-14/h3-5,8,10,12,14H,6-7,9,11H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: WAAAAAOCKJCKQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{methyl[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-{methyl[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}pyridine-2-carboxamide
• 别名: N-cyclopropyl-4-{methyl[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.90779
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.745726
• LogD (pH = 7.4): 2.586604
• Log P: 2.6236804
• 摩尔折射率: 101.7347 cm^3
• 极化性: 39.320576 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 2.63
• LOG S: -3.99
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6