2-(ethoxymethyl)-7-(1H-imidazol-4-ylmethyl)-N-(2-methylprop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 590225
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(c2c(nc(n1)COCC)CCN(Cc1nc[nH]c1)CC2)NCC(=C)C
• Canonical SMILES: CCOCc1nc2CCN(CCc2c(n1)NCC(=C)C)Cc1c[nH]cn1
• InChI: InChI=1S/C19H28N6O/c1-4-26-12-18-23-17-6-8-25(11-15-10-20-13-22-15)7-5-16(17)19(24-18)21-9-14(2)3/h10,13H,2,4-9,11-12H2,1,3H3,(H,20,22)(H,21,23,24)
• InChIKey: PPQPCQFURMIWIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethoxymethyl)-7-(1H-imidazol-4-ylmethyl)-N-(2-methylprop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(ethoxymethyl)-7-(1H-imidazol-4-ylmethyl)-N-(2-methylprop-2-en-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(ethoxymethyl)-7-(1H-imidazol-4-ylmethyl)-N-(2-methylprop-2-en-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 12.908644
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.58955485
• LogD (pH = 7.4): 1.2562197
• Log P: 1.8363811
• 摩尔折射率: 105.5754 cm^3
• 极化性: 39.268444 Å^3
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.01
• LOG S: -2.51
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 8