4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(2,2-dimethyloxan-4-yl)pyrimidin-2-amine

• ChemBase编号: 356344
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NC1CC(OCC1)(C)C
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NC1CCOC(C1)(C)C)C
• InChI: InChI=1S/C16H23N5O/c1-11-13(10-21(4)20-11)14-5-7-17-15(19-14)18-12-6-8-22-16(2,3)9-12/h5,7,10,12H,6,8-9H2,1-4H3,(H,17,18,19)
• InChIKey: MYZNVRILVXKGAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(2,2-dimethyloxan-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.905423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.449616
• LogD (pH = 7.4): 1.451914
• Log P: 1.4519433
• 摩尔折射率: 98.6537 cm^3
• 极化性: 33.819035 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.73
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 3