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

• ChemBase编号: 540723
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1c(c2c(nc1NCCOC)CCNCC2)NCc1ccncc1
• Canonical SMILES: COCCNc1nc(NCc2ccncc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H24N6O/c1-24-11-10-20-17-22-15-5-9-19-8-4-14(15)16(23-17)21-12-13-2-6-18-7-3-13/h2-3,6-7,19H,4-5,8-12H2,1H3,(H2,20,21,22,23)
• InChIKey: UYNJIECIGFOYAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.534166
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.0130363
• LogD (pH = 7.4): -1.5265998
• Log P: 0.6450824
• 摩尔折射率: 97.6034 cm^3
• 极化性: 35.574173 Å^3
• 极化表面积: 83.99 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: -0.77
• LOG S: 0.48
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 7