N4-[3-(3,4-dimethoxyphenyl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 428670
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCCNc2nc(N)nc3c2CCNCC3)ccc1OC
• InChI: InChI=1S/C19H27N5O2/c1-25-16-6-5-13(12-17(16)26-2)4-3-9-22-18-14-7-10-21-11-8-15(14)23-19(20)24-18/h5-6,12,21H,3-4,7-11H2,1-2H3,(H3,20,22,23,24)
• InChIKey: RGCLTEOBZDKALQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.601038
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.6796724
• LogD (pH = 7.4): -0.15436769
• Log P: 2.0259137
• 摩尔折射率: 105.5058 cm^3
• 极化性: 38.902103 Å^3
• 极化表面积: 94.32 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: 2.54
• LOG S: -2.97
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 7