6-methyl-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-(pyrrolidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 839369
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: c1(nc(cc(n1)C)NCc1[nH]nc(c1)C)N1CCCC1
• Canonical SMILES: Cc1cc(NCc2[nH]nc(c2)C)nc(n1)N1CCCC1
• InChI: InChI=1S/C14H20N6/c1-10-8-13(15-9-12-7-11(2)18-19-12)17-14(16-10)20-5-3-4-6-20/h7-8H,3-6,9H2,1-2H3,(H,18,19)(H,15,16,17)
• InChIKey: IUWRFYLQJSDUHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: 6-methyl-N-[(5-methyl-2H-pyrazol-3-yl)methyl]-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• 别名: 6-methyl-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-(1-pyrrolidinyl)-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.60543
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.23794037
• LogD (pH = 7.4): 1.0426929
• Log P: 1.520997
• 摩尔折射率: 82.5057 cm^3
• 极化性: 29.222809 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.2
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4