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

• ChemBase编号: 428881
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: n1c(noc1CNc1c2c(ncn1)CCNCC2)c1cnccc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C16H17N7O/c1-2-11(8-18-5-1)15-22-14(24-23-15)9-19-16-12-3-6-17-7-4-13(12)20-10-21-16/h1-2,5,8,10,17H,3-4,6-7,9H2,(H,19,20,21)
• InChIKey: ZUINMJABTGXMPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(3-pyridin-3-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: 16.636465
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.412014
• LogD (pH = 7.4): -1.2069764
• Log P: 0.88249946
• 摩尔折射率: 101.7743 cm^3
• 极化性: 33.6255 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: 0.82
• LOG S: -1.25
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 4