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

• ChemBase编号: 836437
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(c2c(nc(n1)COCC)CCNCC2)N(Cc1nonc1C)C
• Canonical SMILES: CCOCc1nc2CCNCCc2c(n1)N(Cc1nonc1C)C
• InChI: InChI=1S/C16H24N6O2/c1-4-23-10-15-18-13-6-8-17-7-5-12(13)16(19-15)22(3)9-14-11(2)20-24-21-14/h17H,4-10H2,1-3H3
• InChIKey: NINUBRHPQMGCAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.7
• LOG S: -1.21
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.034967
• LogD (pH = 7.4): -0.83102226
• Log P: 1.2416445
• 摩尔折射率: 93.0781 cm^3
• 极化性: 34.09514 Å^3
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 7