N4-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 519755
• 分子式: C15H23N7
• 平均质量: 301.39002
• 单一同位素质量: 301.20149377
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CCCNc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C15H23N7/c1-22-10-11(9-19-22)3-2-6-18-14-12-4-7-17-8-5-13(12)20-15(16)21-14/h9-10,17H,2-8H2,1H3,(H3,16,18,20,21)
• InChIKey: CLOAHBKPZCCJGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.601038
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.9365935
• LogD (pH = 7.4): -1.4111667
• Log P: 0.76911616
• 摩尔折射率: 101.4828 cm^3
• 极化性: 32.43819 Å^3
• 极化表面积: 93.68 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: 4
• 质子供体: 3
• Log P: 0.75
• LOG S: -1.03
• 极化表面积: 93.68 Å^2
• 可自由旋转的化学键: 5