N-(1-methoxypropan-2-yl)-7-(thiophene-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 549906
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1sccc1)CC2)NC(COC)C
• Canonical SMILES: COCC(Nc1ncnc2c1CCN(CC2)C(=O)c1cccs1)C
• InChI: InChI=1S/C17H22N4O2S/c1-12(10-23-2)20-16-13-5-7-21(8-6-14(13)18-11-19-16)17(22)15-4-3-9-24-15/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,18,19,20)
• InChIKey: XIYRORRSDVFLGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-7-(thiophene-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(1-methoxypropan-2-yl)-7-(thiophene-2-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(2-methoxy-1-methylethyl)-7-(2-thienylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 17.809547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7277867
• LogD (pH = 7.4): 1.7795876
• Log P: 1.7802907
• 摩尔折射率: 96.553 cm^3
• 极化性: 35.501785 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 1.41
• LOG S: -2.93
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5