N-[2-(1H-imidazol-4-yl)ethyl]-4-[3-(2-methylpropyl)pyrrolidin-1-yl]pyridine-2-carboxamide

• ChemBase编号: 561063
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: N1(c2cc(C(=O)NCCc3nc[nH]c3)ncc2)CC(CC1)CC(C)C
• Canonical SMILES: CC(CC1CCN(C1)c1ccnc(c1)C(=O)NCCc1c[nH]cn1)C
• InChI: InChI=1S/C19H27N5O/c1-14(2)9-15-5-8-24(12-15)17-4-7-21-18(10-17)19(25)22-6-3-16-11-20-13-23-16/h4,7,10-11,13-15H,3,5-6,8-9,12H2,1-2H3,(H,20,23)(H,22,25)
• InChIKey: OXAFCCDINLZOFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-4-[3-(2-methylpropyl)pyrrolidin-1-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-4-[3-(2-methylpropyl)pyrrolidin-1-yl]pyridine-2-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-4-(3-isobutyl-1-pyrrolidinyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.087763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3410776
• LogD (pH = 7.4): 2.142283
• Log P: 2.1951983
• 摩尔折射率: 99.4406 cm^3
• 极化性: 37.498264 Å^3
• 极化表面积: 73.91 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: 0.2
• LOG S: -3.17
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7