6-{[(3S,4R)-4-[(2-{[(3-chlorophenyl)methyl]amino}ethyl)amino]pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine

• ChemBase编号: 5647
• 分子式: C20H28ClN5
• 平均质量: 373.92282
• 单一同位素质量: 373.2033236
• SMILES: c1c(cc(nc1N)C[C@@H]1[C@H](CNC1)NCCNCc1cccc(c1)Cl)C
• Canonical SMILES: Clc1cccc(c1)CNCCN[C@H]1CNC[C@@H]1Cc1cc(C)cc(n1)N
• InChI: InChI=1S/C20H28ClN5/c1-14-7-18(26-20(22)8-14)10-16-12-24-13-19(16)25-6-5-23-11-15-3-2-4-17(21)9-15/h2-4,7-9,16,19,23-25H,5-6,10-13H2,1H3,(H2,22,26)/t16-,19-/m0/s1
• InChIKey: VWCMAGONQJHIJZ-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3S,4R)-4-[(2-{[(3-chlorophenyl)methyl]amino}ethyl)amino]pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
• IUPAC传统名: 6-{[(3S,4R)-4-[(2-{[(3-chlorophenyl)methyl]amino}ethyl)amino]pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
• 别名: N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-(3-chlorobenzyl)ethane-1,2-diamine

登记号

• PubChem SID: 160969074; 99444490
• PubChem CID: 25021186

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.9101954
• LogD (pH = 7.4): -1.6582661
• Log P: 2.347927
• 摩尔折射率: 108.713 cm^3
• 极化性: 42.29789 Å^3
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.44
• LOG S: -4.69
• 溶解度: 7.59e-03 g/l

详细说明

DrugBank - DB08019

Drug information: experimental