3-({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amino}methyl)-N-methylpyridin-2-amine

• ChemBase编号: 548091
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1c(nccc1)NC)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1cccnc1NC
• InChI: InChI=1S/C18H29N5O/c1-6-23-15(3)17(14(2)21-23)13-22(10-11-24-5)12-16-8-7-9-20-18(16)19-4/h7-9H,6,10-13H2,1-5H3,(H,19,20)
• InChIKey: BFVXRXQHNDPOEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amino}methyl)-N-methylpyridin-2-amine
• IUPAC传统名: 3-({[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl)amino}methyl)-N-methylpyridin-2-amine
• 别名: 3-{[[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amino]methyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06391321
• LogD (pH = 7.4): 1.3879222
• Log P: 1.557303
• 摩尔折射率: 112.0004 cm^3
• 极化性: 37.358376 Å^3
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.19
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 9