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

• ChemBase编号: 506763
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(c[nH]c1C)CN1CC(CNC(=O)c2c3c(ccn2)cccc3)CC1
• Canonical SMILES: O=C(c1nccc2c1cccc2)NCC1CCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C20H23N5O/c1-14-22-11-17(24-14)13-25-9-7-15(12-25)10-23-20(26)19-18-5-3-2-4-16(18)6-8-21-19/h2-6,8,11,15H,7,9-10,12-13H2,1H3,(H,22,24)(H,23,26)
• InChIKey: XMDGEUXRROCMNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.436627
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9469416
• LogD (pH = 7.4): 0.61916876
• Log P: 1.1001515
• 摩尔折射率: 101.0096 cm^3
• 极化性: 39.80544 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: 0.29
• LOG S: -3.31
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5