N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-2-(methylamino)pyridine-3-carboxamide

• ChemBase编号: 728941
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1c(c[nH]c1C)CN1CC(CNC(=O)c2c(nccc2)NC)CC1
• Canonical SMILES: CNc1ncccc1C(=O)NCC1CCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C17H24N6O/c1-12-20-9-14(22-12)11-23-7-5-13(10-23)8-21-17(24)15-4-3-6-19-16(15)18-2/h3-4,6,9,13H,5,7-8,10-11H2,1-2H3,(H,18,19)(H,20,22)(H,21,24)
• InChIKey: MMRTVORMEAKXOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-2-(methylamino)pyridine-3-carboxamide
• IUPAC传统名: N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-2-(methylamino)pyridine-3-carboxamide
• 别名: 2-(methylamino)-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.380906
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8413004
• LogD (pH = 7.4): -0.065116666
• Log P: 0.44206005
• 摩尔折射率: 95.4387 cm^3
• 极化性: 35.270706 Å^3
• 极化表面积: 85.94 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: 4
• 质子供体: 3
• Log P: 0.74
• LOG S: -2.23
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 6