N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 691376
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1n(c(c(c1C)CCC(=O)NCCNc1ncccc1C)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCNc1ncccc1C
• InChI: InChI=1S/C17H25N5O/c1-12-6-5-9-19-17(12)20-11-10-18-16(23)8-7-15-13(2)21-22(4)14(15)3/h5-6,9H,7-8,10-11H2,1-4H3,(H,18,23)(H,19,20)
• InChIKey: DKYDFXRVXCRUEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-{2-[(3-methyl-2-pyridinyl)amino]ethyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.595285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14042422
• LogD (pH = 7.4): 1.2252903
• Log P: 1.3957933
• 摩尔折射率: 104.8107 cm^3
• 极化性: 34.43881 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 1.26
• LOG S: -2.58
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7