N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}isoquinoline-5-carboxamide

• ChemBase编号: 584821
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: C(=O)(c1c2c(cncc2)ccc1)NCC1CN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(c1cccc2c1ccnc2)NCC1CCN(C1)Cc1ccccn1
• InChI: InChI=1S/C21H22N4O/c26-21(20-6-3-4-17-13-22-10-7-19(17)20)24-12-16-8-11-25(14-16)15-18-5-1-2-9-23-18/h1-7,9-10,13,16H,8,11-12,14-15H2,(H,24,26)
• InChIKey: ZKQLDJDHYGGWEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}isoquinoline-5-carboxamide
• IUPAC传统名: N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}isoquinoline-5-carboxamide
• 别名: N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}isoquinoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.369896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6558468
• LogD (pH = 7.4): 1.0488732
• Log P: 1.4920341
• 摩尔折射率: 101.8292 cm^3
• 极化性: 40.34434 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 0.97
• LOG S: -1.25
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5