N2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N4,6-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 632759
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: n1c(nc(cc1NC)C)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: CNc1nc(NCC2COc3c(C2)cccc3)nc(c1)C
• InChI: InChI=1S/C16H20N4O/c1-11-7-15(17-2)20-16(19-11)18-9-12-8-13-5-3-4-6-14(13)21-10-12/h3-7,12H,8-10H2,1-2H3,(H2,17,18,19,20)
• InChIKey: IYQNIAVDJWVEPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N4,6-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N4,6-dimethylpyrimidine-2,4-diamine
• 别名: N~2~-(3,4-dihydro-2H-chromen-3-ylmethyl)-N~4~,6-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.010155
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3567332
• LogD (pH = 7.4): 1.5207243
• Log P: 2.1883652
• 摩尔折射率: 86.4329 cm^3
• 极化性: 31.249 Å^3
• 极化表面积: 59.07 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: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.32
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 4