4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[3-(pyrrolidin-1-yl)propyl]pyrimidin-2-amine

• ChemBase编号: 330800
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCCCN1CCCC1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCCCN1CCCC1)C
• InChI: InChI=1S/C16H24N6/c1-13-14(12-21(2)20-13)15-6-8-18-16(19-15)17-7-5-11-22-9-3-4-10-22/h6,8,12H,3-5,7,9-11H2,1-2H3,(H,17,18,19)
• InChIKey: HVFQCVNSRZFHBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[3-(pyrrolidin-1-yl)propyl]pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-[3-(pyrrolidin-1-yl)propyl]pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.672038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0210178
• LogD (pH = 7.4): -0.5427297
• Log P: 1.2780073
• 摩尔折射率: 101.5467 cm^3
• 极化性: 34.663177 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 2.03
• LOG S: -2.11
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6