[(2-cyclohexylpyrimidin-5-yl)methyl][1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine

• ChemBase编号: 849999
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: c1(c([nH]nc1C)C)C(N(Cc1cnc(nc1)C1CCCCC1)C)C
• Canonical SMILES: CN(C(c1c(C)n[nH]c1C)C)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C19H29N5/c1-13-18(14(2)23-22-13)15(3)24(4)12-16-10-20-19(21-11-16)17-8-6-5-7-9-17/h10-11,15,17H,5-9,12H2,1-4H3,(H,22,23)
• InChIKey: BOFWUBLIJVBPHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-cyclohexylpyrimidin-5-yl)methyl][1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• IUPAC传统名: [(2-cyclohexylpyrimidin-5-yl)methyl][1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• 别名: N-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 15.016449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3676881
• LogD (pH = 7.4): 2.9636238
• Log P: 3.2633464
• 摩尔折射率: 99.5516 cm^3
• 极化性: 37.597187 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 3.01
• LOG S: -3.15
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5