N2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N4,N4,5-trimethylpyrimidine-2,4-diamine

• ChemBase编号: 723218
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1c(c(cnc1NCC1Cc2c(OC1)cccc2)C)N(C)C
• Canonical SMILES: CN(c1nc(NCC2COc3c(C2)cccc3)ncc1C)C
• InChI: InChI=1S/C17H22N4O/c1-12-9-18-17(20-16(12)21(2)3)19-10-13-8-14-6-4-5-7-15(14)22-11-13/h4-7,9,13H,8,10-11H2,1-3H3,(H,18,19,20)
• InChIKey: BQDVZEFOAVTIMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N4,N4,5-trimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N4,N4,5-trimethylpyrimidine-2,4-diamine
• 别名: N~2~-(3,4-dihydro-2H-chromen-3-ylmethyl)-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.527302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0284946
• LogD (pH = 7.4): 3.078106
• Log P: 3.205682
• 摩尔折射率: 91.1174 cm^3
• 极化性: 33.091145 Å^3
• 极化表面积: 50.28 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: 1
• Log P: 3.13
• LOG S: -4.05
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4