N2-(1,4-dioxan-2-ylmethyl)-N4-ethyl-N2-methylpyrimidine-2,4-diamine

• ChemBase编号: 713874
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: n1c(N(CC2OCCOC2)C)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N(CC1COCCO1)C
• InChI: InChI=1S/C12H20N4O2/c1-3-13-11-4-5-14-12(15-11)16(2)8-10-9-17-6-7-18-10/h4-5,10H,3,6-9H2,1-2H3,(H,13,14,15)
• InChIKey: DTOFAOSFEUJSPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(1,4-dioxan-2-ylmethyl)-N4-ethyl-N2-methylpyrimidine-2,4-diamine
• IUPAC传统名: N2-(1,4-dioxan-2-ylmethyl)-N4-ethyl-N2-methylpyrimidine-2,4-diamine
• 别名: N~2~-(1,4-dioxan-2-ylmethyl)-N~4~-ethyl-N~2~-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.16730358
• LogD (pH = 7.4): 0.9001749
• Log P: 1.0549
• 摩尔折射率: 72.141 cm^3
• 极化性: 26.231907 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: 1.5
• LOG S: -2.32
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 5