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

• ChemBase编号: 754845
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nc(nc2c1CCNCC2)N)N(Cc1c(OCC)cccc1)C
• Canonical SMILES: CCOc1ccccc1CN(c1nc(N)nc2c1CCNCC2)C
• InChI: InChI=1S/C18H25N5O/c1-3-24-16-7-5-4-6-13(16)12-23(2)17-14-8-10-20-11-9-15(14)21-18(19)22-17/h4-7,20H,3,8-12H2,1-2H3,(H2,19,21,22)
• InChIKey: YUNKIYZEXMRFEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(2-ethoxyphenyl)methyl]-N4-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[(2-ethoxyphenyl)methyl]-N4-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-(2-ethoxybenzyl)-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: 17.576021
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1799994
• LogD (pH = 7.4): 0.27100456
• Log P: 2.4424286
• 摩尔折射率: 98.67 cm^3
• 极化性: 36.45257 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.62
• LOG S: -2.82
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5