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

• ChemBase编号: 545589
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NC(c1nc([nH]n1)C)C
• Canonical SMILES: CCOCc1nc(NC(c2n[nH]c(n2)C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H25N7O/c1-4-24-9-14-20-13-6-8-17-7-5-12(13)16(21-14)18-10(2)15-19-11(3)22-23-15/h10,17H,4-9H2,1-3H3,(H,18,20,21)(H,19,22,23)
• InChIKey: YBPYBYBRFPTCGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.900056
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.9123521
• LogD (pH = 7.4): -0.70635325
• Log P: 0.48872435
• 摩尔折射率: 95.7102 cm^3
• 极化性: 34.88342 Å^3
• 极化表面积: 100.64 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: 6
• 质子供体: 3
• Log P: 0.14
• LOG S: -2.04
• 极化表面积: 100.64 Å^2
• 可自由旋转的化学键: 6