N2-(2-methoxyethyl)-N4-(oxolan-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 748366
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1c(c2c(nc1NCCOC)CCNCC2)NCC1COCC1
• Canonical SMILES: COCCNc1nc(NCC2CCOC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H27N5O2/c1-22-9-7-18-16-20-14-3-6-17-5-2-13(14)15(21-16)19-10-12-4-8-23-11-12/h12,17H,2-11H2,1H3,(H2,18,19,20,21)
• InChIKey: DZMJWZULTAVQRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(2-methoxyethyl)-N4-(oxolan-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N2-(2-methoxyethyl)-N4-(oxolan-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~2~-(2-methoxyethyl)-N~4~-(tetrahydrofuran-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.538552
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.4113882
• LogD (pH = 7.4): -2.0146687
• Log P: 0.15705663
• 摩尔折射率: 93.7414 cm^3
• 极化性: 34.228848 Å^3
• 极化表面积: 80.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.98
• LOG S: 0.3
• 极化表面积: 80.33 Å^2
• 可自由旋转的化学键: 7