N2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N4,N4,5-trimethylpyrimidine-2,4-diamine

• ChemBase编号: 631639
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c(c(cnc1NCc1cc2c(OCCCO2)cc1)C)N(C)C
• Canonical SMILES: CN(c1nc(NCc2ccc3c(c2)OCCCO3)ncc1C)C
• InChI: InChI=1S/C17H22N4O2/c1-12-10-18-17(20-16(12)21(2)3)19-11-13-5-6-14-15(9-13)23-8-4-7-22-14/h5-6,9-10H,4,7-8,11H2,1-3H3,(H,18,19,20)
• InChIKey: NLBWZEAVJKLXMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N4,N4,5-trimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N4,N4,5-trimethylpyrimidine-2,4-diamine
• 别名: N~2~-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.414863
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5592618
• LogD (pH = 7.4): 2.5979593
• Log P: 2.7147877
• 摩尔折射率: 93.0808 cm^3
• 极化性: 33.846584 Å^3
• 极化表面积: 59.51 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: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.43
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4