7-(furan-2-ylmethyl)-N4-[(1-methyl-1H-pyrazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 333822
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1c(c2c(nc1N)CCN(Cc1occc1)CC2)NCc1cn(nc1)C
• Canonical SMILES: Nc1nc(NCc2cnn(c2)C)c2c(n1)CCN(CC2)Cc1ccco1
• InChI: InChI=1S/C18H23N7O/c1-24-11-13(10-21-24)9-20-17-15-4-6-25(12-14-3-2-8-26-14)7-5-16(15)22-18(19)23-17/h2-3,8,10-11H,4-7,9,12H2,1H3,(H3,19,20,22,23)
• InChIKey: FZOYXRXUCRWGQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(furan-2-ylmethyl)-N4-[(1-methyl-1H-pyrazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: 7-(furan-2-ylmethyl)-N4-[(1-methylpyrazol-4-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: 7-(2-furylmethyl)-N~4~-[(1-methyl-1H-pyrazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.587252
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8834566
• LogD (pH = 7.4): 0.29668
• Log P: 1.203654
• 摩尔折射率: 114.425 cm^3
• 极化性: 37.138035 Å^3
• 极化表面积: 98.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.21
• LOG S: -1.8
• 极化表面积: 98.03 Å^2
• 可自由旋转的化学键: 5