N-[1-(2-methoxyphenoxy)propan-2-yl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 457273
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nc(nc2c1CCNCC2)C)NC(COc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1OCC(Nc1nc(C)nc2c1CCNCC2)C
• InChI: InChI=1S/C19H26N4O2/c1-13(12-25-18-7-5-4-6-17(18)24-3)21-19-15-8-10-20-11-9-16(15)22-14(2)23-19/h4-7,13,20H,8-12H2,1-3H3,(H,21,22,23)
• InChIKey: XRBVUSZTULQFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methoxyphenoxy)propan-2-yl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[1-(2-methoxyphenoxy)propan-2-yl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(2-methoxyphenoxy)-1-methylethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.13673
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.91707754
• LogD (pH = 7.4): 0.32642564
• Log P: 2.4565675
• 摩尔折射率: 100.023 cm^3
• 极化性: 37.760868 Å^3
• 极化表面积: 68.3 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: 2.3
• LOG S: -2.65
• 极化表面积: 68.3 Å^2
• 可自由旋转的化学键: 6