N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4,6-dimethylpyrimidin-2-amine

• ChemBase编号: 781823
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNc1nc(cc(n1)C)C
• Canonical SMILES: Cc1nc(NCC2(CC2)Cn2nc(cc2C)C)nc(c1)C
• InChI: InChI=1S/C16H23N5/c1-11-7-12(2)19-15(18-11)17-9-16(5-6-16)10-21-14(4)8-13(3)20-21/h7-8H,5-6,9-10H2,1-4H3,(H,17,18,19)
• InChIKey: PTZRLAZUHOFZGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4,6-dimethylpyrimidin-2-amine
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-4,6-dimethylpyrimidin-2-amine
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.872195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4189061
• LogD (pH = 7.4): 1.5897871
• Log P: 1.5924613
• 摩尔折射率: 96.6012 cm^3
• 极化性: 31.529911 Å^3
• 极化表面积: 55.63 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: 2.97
• LOG S: -3.82
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5