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

• ChemBase编号: 544027
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nc(nc2c1CCNCC2)c1occc1)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)Nc1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C19H24N6O/c1-3-14(16-8-11-21-25(16)2)22-18-13-6-9-20-10-7-15(13)23-19(24-18)17-5-4-12-26-17/h4-5,8,11-12,14,20H,3,6-7,9-10H2,1-2H3,(H,22,23,24)
• InChIKey: LNYYTOCJPJBCHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.254913
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.887592
• LogD (pH = 7.4): 0.31047407
• Log P: 2.3903482
• 摩尔折射率: 124.1027 cm^3
• 极化性: 38.52 Å^3
• 极化表面积: 80.8 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: 0.43
• LOG S: -1.13
• 极化表面积: 80.8 Å^2
• 可自由旋转的化学键: 5