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

• ChemBase编号: 838893
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: n1c(noc1CNc1nc(nc2c1CCNCC2)C)c1ncccc1
• Canonical SMILES: Cc1nc(NCc2onc(n2)c2ccccn2)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H19N7O/c1-11-21-13-6-9-18-8-5-12(13)16(22-11)20-10-15-23-17(24-25-15)14-4-2-3-7-19-14/h2-4,7,18H,5-6,8-10H2,1H3,(H,20,21,22)
• InChIKey: WRTGLEDYWVKUCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.87496
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4990311
• LogD (pH = 7.4): -0.25953257
• Log P: 1.8698094
• 摩尔折射率: 106.0267 cm^3
• 极化性: 35.395187 Å^3
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.69
• LOG S: -1.24
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 4