N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 720624
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCCn1nc(cc1)C
• Canonical SMILES: Cc1ccn(n1)CCNc1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C16H21N7/c1-11-6-9-23(20-11)10-8-18-16-17-7-5-14(19-16)15-12(2)21-22(4)13(15)3/h5-7,9H,8,10H2,1-4H3,(H,17,18,19)
• InChIKey: USYMAMRVEUJIRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(3-methylpyrazol-1-yl)ethyl]-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.89373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3496016
• LogD (pH = 7.4): 1.354061
• Log P: 1.354118
• 摩尔折射率: 113.8548 cm^3
• 极化性: 34.4927 Å^3
• 极化表面积: 73.45 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: 1.31
• LOG S: -2.59
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5