N4-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 687872
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: n1c(onc1c1ccncc1)C(Nc1nc(nc2c1CCNCC2)N)C
• Canonical SMILES: Nc1nc(NC(c2onc(n2)c2ccncc2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H20N8O/c1-10(16-23-14(25-26-16)11-2-6-19-7-3-11)21-15-12-4-8-20-9-5-13(12)22-17(18)24-15/h2-3,6-7,10,20H,4-5,8-9H2,1H3,(H3,18,21,22,24)
• InChIKey: ZYPKZPJIXOFQRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.342066
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.4581506
• LogD (pH = 7.4): -0.8909032
• Log P: 1.2934409
• 摩尔折射率: 110.9146 cm^3
• 极化性: 36.610363 Å^3
• 极化表面积: 127.67 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: 3
• Log P: 1.09
• LOG S: -1.69
• 极化表面积: 127.67 Å^2
• 可自由旋转的化学键: 4