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

• ChemBase编号: 390617
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nc(nc2c1CCNCC2)N)N(Cc1c(c(OC)ccc1)OCC)C
• Canonical SMILES: CCOc1c(cccc1OC)CN(c1nc(N)nc2c1CCNCC2)C
• InChI: InChI=1S/C19H27N5O2/c1-4-26-17-13(6-5-7-16(17)25-3)12-24(2)18-14-8-10-21-11-9-15(14)22-19(20)23-18/h5-7,21H,4,8-12H2,1-3H3,(H2,20,22,23)
• InChIKey: DBPNLDVVNNDXJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.57602
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.337661
• LogD (pH = 7.4): 0.11333397
• Log P: 2.2847574
• 摩尔折射率: 105.1332 cm^3
• 极化性: 38.97474 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.44
• LOG S: -2.88
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 6