N,N-dimethyl-5-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)pyridin-2-amine

• ChemBase编号: 369842
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: n1c([nH]cc1C)CN(Cc1cnc(N(C)C)cc1)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C14H21N5/c1-11-7-15-13(17-11)10-19(4)9-12-5-6-14(16-8-12)18(2)3/h5-8H,9-10H2,1-4H3,(H,15,17)
• InChIKey: XTQGZKZAKRUVHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)pyridin-2-amine
• 别名: N,N-dimethyl-5-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 14.010587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.058533855
• LogD (pH = 7.4): 1.1471016
• Log P: 1.2100112
• 摩尔折射率: 78.6718 cm^3
• 极化性: 29.472599 Å^3
• 极化表面积: 48.05 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: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.24
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5