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

• ChemBase编号: 709828
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(c2c(nc(n1)COCC)CCNCC2)N(CCn1c(ncc1)C)C
• Canonical SMILES: CCOCc1nc(N(CCn2ccnc2C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H28N6O/c1-4-25-13-17-21-16-6-8-19-7-5-15(16)18(22-17)23(3)11-12-24-10-9-20-14(24)2/h9-10,19H,4-8,11-13H2,1-3H3
• InChIKey: IABIMLHPPQLZMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.885457
• LogD (pH = 7.4): -0.8298137
• Log P: 1.4919108
• 摩尔折射率: 100.4068 cm^3
• 极化性: 37.5166 Å^3
• 极化表面积: 68.1 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: 1
• Log P: 0.48
• LOG S: -1.11
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7