N4-(1,4-dioxan-2-ylmethyl)-N4-methyl-6-(morpholin-4-yl)pyrimidine-2,4-diamine

• ChemBase编号: 614352
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: n1c(cc(nc1N)N(CC1OCCOC1)C)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N(CC1COCCO1)C
• InChI: InChI=1S/C14H23N5O3/c1-18(9-11-10-21-6-7-22-11)12-8-13(17-14(15)16-12)19-2-4-20-5-3-19/h8,11H,2-7,9-10H2,1H3,(H2,15,16,17)
• InChIKey: NZQIUPYBKQVDNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(1,4-dioxan-2-ylmethyl)-N4-methyl-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-(1,4-dioxan-2-ylmethyl)-N4-methyl-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• 别名: N~4~-(1,4-dioxan-2-ylmethyl)-N~4~-methyl-6-morpholin-4-ylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.02461
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.38364965
• LogD (pH = 7.4): 0.77745795
• Log P: 0.880389
• 摩尔折射率: 85.7156 cm^3
• 极化性: 31.062357 Å^3
• 极化表面积: 85.97 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: 0.7
• LOG S: -2.06
• 极化表面积: 85.97 Å^2
• 可自由旋转的化学键: 4