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

• ChemBase编号: 341743
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1c(c2c(nc1N)CCNCC2)NCc1ccc(c2nc(on2)C)cc1
• Canonical SMILES: Nc1nc(NCc2ccc(cc2)c2noc(n2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H21N7O/c1-11-22-16(25-26-11)13-4-2-12(3-5-13)10-21-17-14-6-8-20-9-7-15(14)23-18(19)24-17/h2-5,20H,6-10H2,1H3,(H3,19,21,23,24)
• InChIKey: WZNDZJDDRGCCLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.59501
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.7429106
• LogD (pH = 7.4): -0.1429962
• Log P: 2.0443296
• 摩尔折射率: 113.6913 cm^3
• 极化性: 37.406353 Å^3
• 极化表面积: 114.78 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: 6
• 质子供体: 3
• Log P: 1.84
• LOG S: -2.33
• 极化表面积: 114.78 Å^2
• 可自由旋转的化学键: 4