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

• ChemBase编号: 634768
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nc(nc2c1CCN(CC2)C)c1occc1)NC(Cn1nccc1)C
• Canonical SMILES: CN1CCc2c(CC1)c(NC(Cn1cccn1)C)nc(n2)c1ccco1
• InChI: InChI=1S/C19H24N6O/c1-14(13-25-9-4-8-20-25)21-18-15-6-10-24(2)11-7-16(15)22-19(23-18)17-5-3-12-26-17/h3-5,8-9,12,14H,6-7,10-11,13H2,1-2H3,(H,21,22,23)
• InChIKey: LBIHPBAXAFHJSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.96706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40830037
• LogD (pH = 7.4): 1.371777
• Log P: 2.4983542
• 摩尔折射率: 124.4723 cm^3
• 极化性: 38.523685 Å^3
• 极化表面积: 72.01 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: 1
• Log P: 1.23
• LOG S: -1.81
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 5