N,5-dimethyl-4-(1-methyl-1H-pyrazol-4-yl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 862947
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(c2nc(ncc2C)N(CC2OCCC2)C)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(ncc1C)N(CC1CCCO1)C
• InChI: InChI=1S/C15H21N5O/c1-11-7-16-15(19(2)10-13-5-4-6-21-13)18-14(11)12-8-17-20(3)9-12/h7-9,13H,4-6,10H2,1-3H3
• InChIKey: OJQZITIANHRCJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-4-(1-methyl-1H-pyrazol-4-yl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: N,5-dimethyl-4-(1-methylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: N,5-dimethyl-4-(1-methyl-1H-pyrazol-4-yl)-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2284422
• LogD (pH = 7.4): 2.229498
• Log P: 2.2295115
• 摩尔折射率: 94.0604 cm^3
• 极化性: 31.97857 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 1.69
• LOG S: -2.74
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4