N2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N4-ethylpyrimidine-2,4-diamine

• ChemBase编号: 522521
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: n1c(nccc1NCC)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: CCNc1ccnc(n1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H20N4O/c1-2-17-15-7-8-18-16(20-15)19-10-12-9-13-5-3-4-6-14(13)21-11-12/h3-8,12H,2,9-11H2,1H3,(H2,17,18,19,20)
• InChIKey: VZKKLWBKQYIKET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N4-ethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N4-ethylpyrimidine-2,4-diamine
• 别名: N~2~-(3,4-dihydro-2H-chromen-3-ylmethyl)-N~4~-ethylpyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1217041
• LogD (pH = 7.4): 2.1968203
• Log P: 2.4138029
• 摩尔折射率: 86.59 cm^3
• 极化性: 31.32682 Å^3
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.836898

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.38
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 5