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

• ChemBase编号: 400917
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCC(Cc2nc(no2)C)CC1
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H24N6O/c1-12-21-16(24-22-12)10-13-4-8-23(9-5-13)17-14-2-6-18-7-3-15(14)19-11-20-17/h11,13,18H,2-10H2,1H3
• InChIKey: UYCYQXQXIWJOHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.01
• LOG S: -1.91
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 94.2517 cm^3
• 极化性: 34.413715 Å^3
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6431941
• LogD (pH = 7.4): -0.44192675
• Log P: 1.6440488