2-(ethoxymethyl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 546685
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CCOCc1nc(NC(Cc2[nH]nc(c2)C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H28N6O/c1-4-25-11-17-21-16-6-8-19-7-5-15(16)18(22-17)20-12(2)9-14-10-13(3)23-24-14/h10,12,19H,4-9,11H2,1-3H3,(H,23,24)(H,20,21,22)
• InChIKey: QPRQDNAXQRZKKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethoxymethyl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(ethoxymethyl)-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(ethoxymethyl)-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 15.187128
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.924387
• LogD (pH = 7.4): -0.7214099
• Log P: 1.3566142
• 摩尔折射率: 101.844 cm^3
• 极化性: 37.50928 Å^3
• 极化表面积: 87.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.79
• LOG S: -2.23
• 极化表面积: 87.75 Å^2
• 可自由旋转的化学键: 7