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

• ChemBase编号: 781060
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCC1(OCCC1)C
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCC1(C)CCCO1)C
• InChI: InChI=1S/C15H21N5O/c1-11-12(9-20(3)19-11)13-5-7-16-14(18-13)17-10-15(2)6-4-8-21-15/h5,7,9H,4,6,8,10H2,1-3H3,(H,16,17,18)
• InChIKey: HAGDYZWYRKXDDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.421667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4904096
• LogD (pH = 7.4): 1.4927413
• Log P: 1.4927713
• 摩尔折射率: 94.0141 cm^3
• 极化性: 31.976692 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.89
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4