N,N-dimethyl-3-[({[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}amino)methyl]pyridin-2-amine

• ChemBase编号: 354586
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1(nccc1)c1cc(c(cc1)CNCc1c(nccc1)N(C)C)C
• Canonical SMILES: Cc1cc(ccc1CNCc1cccnc1N(C)C)n1cccn1
• InChI: InChI=1S/C19H23N5/c1-15-12-18(24-11-5-10-22-24)8-7-16(15)13-20-14-17-6-4-9-21-19(17)23(2)3/h4-12,20H,13-14H2,1-3H3
• InChIKey: AICGVRYGIXMQAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[({[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}amino)methyl]pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-3-[({[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}amino)methyl]pyridin-2-amine
• 别名: N,N-dimethyl-3-({[2-methyl-4-(1H-pyrazol-1-yl)benzyl]amino}methyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4818943
• LogD (pH = 7.4): 2.2008278
• Log P: 3.3401365
• 摩尔折射率: 99.9067 cm^3
• 极化性: 37.92656 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.38
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5