N-(1,4-dioxan-2-ylmethyl)-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 336127
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCC1OCCOC1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NCC1OCCOC1)C)C
• InChI: InChI=1S/C15H21N5O2/c1-10-14(11(2)20(3)19-10)13-4-5-16-15(18-13)17-8-12-9-21-6-7-22-12/h4-5,12H,6-9H2,1-3H3,(H,16,17,18)
• InChIKey: KBVMBHHVIYSXEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-(1,4-dioxan-2-ylmethyl)-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.438303
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.78405297
• LogD (pH = 7.4): 0.78741497
• Log P: 0.78745794
• 摩尔折射率: 96.0591 cm^3
• 极化性: 32.59511 Å^3
• 极化表面积: 74.09 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: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.75
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 4