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

• ChemBase编号: 478537
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c(c[nH]c1C)CN1CC(CNC(=O)c2ncccc2C)CC1
• Canonical SMILES: O=C(c1ncccc1C)NCC1CCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C17H23N5O/c1-12-4-3-6-18-16(12)17(23)20-8-14-5-7-22(10-14)11-15-9-19-13(2)21-15/h3-4,6,9,14H,5,7-8,10-11H2,1-2H3,(H,19,21)(H,20,23)
• InChIKey: MIWPBUAYGHCLMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.42961
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4327805
• LogD (pH = 7.4): 0.13632903
• Log P: 0.6240961
• 摩尔折射率: 89.6006 cm^3
• 极化性: 34.053413 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.49
• LOG S: -2.38
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5