N2,N4-bis(2-methoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 468816
• 分子式: C14H25N5O2
• 平均质量: 295.3806
• 单一同位素质量: 295.20082507
• SMILES: n1c(c2c(nc1NCCOC)CCNCC2)NCCOC
• Canonical SMILES: COCCNc1nc(NCCOC)c2c(n1)CCNCC2
• InChI: InChI=1S/C14H25N5O2/c1-20-9-7-16-13-11-3-5-15-6-4-12(11)18-14(19-13)17-8-10-21-2/h15H,3-10H2,1-2H3,(H2,16,17,18,19)
• InChIKey: UJALBPLILCFEQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N4-bis(2-methoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N2,N4-bis(2-methoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N,N'-bis(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.536571
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.467378
• LogD (pH = 7.4): -2.0796843
• Log P: 0.09130621
• 摩尔折射率: 86.1912 cm^3
• 极化性: 31.277613 Å^3
• 极化表面积: 80.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.21
• LOG S: 0.53
• 极化表面积: 80.33 Å^2
• 可自由旋转的化学键: 8