N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)isoquinoline-5-carboxamide

• ChemBase编号: 537665
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c(nc[nH]1)C)CN1CC(CNC(=O)c2c3c(cncc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc2c1ccnc2)NCC1CCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H23N5O/c1-14-19(24-13-23-14)12-25-8-6-15(11-25)9-22-20(26)18-4-2-3-16-10-21-7-5-17(16)18/h2-5,7,10,13,15H,6,8-9,11-12H2,1H3,(H,22,26)(H,23,24)
• InChIKey: UVUSPDVGUJXYIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)isoquinoline-5-carboxamide
• IUPAC传统名: N-({1-[(5-methyl-3H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)isoquinoline-5-carboxamide
• 别名: N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)isoquinoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.035108
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1615887
• LogD (pH = 7.4): -0.2824915
• Log P: 0.5611358
• 摩尔折射率: 101.9321 cm^3
• 极化性: 39.80065 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: 0.54
• LOG S: -2.21
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5