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

• ChemBase编号: 571077
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(c[nH]c1C)CN1CC(CNC(=O)c2cc(ncc2)OC)CC1
• Canonical SMILES: COc1nccc(c1)C(=O)NCC1CCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C17H23N5O2/c1-12-19-9-15(21-12)11-22-6-4-13(10-22)8-20-17(23)14-3-5-18-16(7-14)24-2/h3,5,7,9,13H,4,6,8,10-11H2,1-2H3,(H,19,21)(H,20,23)
• InChIKey: NFBQWKMKZBPSNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.287069
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9086642
• LogD (pH = 7.4): -0.33556336
• Log P: 0.16161066
• 摩尔折射率: 91.7081 cm^3
• 极化性: 34.818096 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: -0.81
• LOG S: -2.22
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6