N-(1,4-dioxan-2-ylmethyl)-6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 723495
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(nc(cc(n1)CC)NCC1OCCOC1)N1CCCC1
• Canonical SMILES: CCc1cc(NCC2COCCO2)nc(n1)N1CCCC1
• InChI: InChI=1S/C15H24N4O2/c1-2-12-9-14(16-10-13-11-20-7-8-21-13)18-15(17-12)19-5-3-4-6-19/h9,13H,2-8,10-11H2,1H3,(H,16,17,18)
• InChIKey: ZJPLHRAZJFMAIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• 别名: N-(1,4-dioxan-2-ylmethyl)-6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.315617
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23193577
• LogD (pH = 7.4): 1.5461903
• Log P: 1.9357955
• 摩尔折射率: 84.1518 cm^3
• 极化性: 30.940384 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.56
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 5