methyl({[2-(propan-2-yl)pyrimidin-4-yl]methyl}){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 585784
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1(nccc1)c1cc(CN(Cc2nc(ncc2)C(C)C)C)ccc1
• Canonical SMILES: CN(Cc1ccnc(n1)C(C)C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H23N5/c1-15(2)19-20-10-8-17(22-19)14-23(3)13-16-6-4-7-18(12-16)24-11-5-9-21-24/h4-12,15H,13-14H2,1-3H3
• InChIKey: HCKKPNPBODELSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(propan-2-yl)pyrimidin-4-yl]methyl}){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: [(2-isopropylpyrimidin-4-yl)methyl](methyl){[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-(2-isopropyl-4-pyrimidinyl)-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9249067
• LogD (pH = 7.4): 3.3682656
• Log P: 3.5515893
• 摩尔折射率: 97.5429 cm^3
• 极化性: 37.732807 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 2.36
• LOG S: -2.55
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6