2-(furan-2-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 382913
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1c(nc2c(c1NCc1cn(nc1)C)CCNCC2)c1occc1
• Canonical SMILES: Cn1ncc(c1)CNc1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C17H20N6O/c1-23-11-12(10-20-23)9-19-16-13-4-6-18-7-5-14(13)21-17(22-16)15-3-2-8-24-15/h2-3,8,10-11,18H,4-7,9H2,1H3,(H,19,21,22)
• InChIKey: XNLUZKXCQOAORW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(furan-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(2-furyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.849709
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6671293
• LogD (pH = 7.4): -0.4699238
• Log P: 1.6110172
• 摩尔折射率: 115.2824 cm^3
• 极化性: 34.83923 Å^3
• 极化表面积: 80.8 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: 5
• 质子供体: 2
• Log P: -0.45
• LOG S: -1.48
• 极化表面积: 80.8 Å^2
• 可自由旋转的化学键: 4