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

• ChemBase编号: 522826
• 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(c1cn(nc1)C)CC
• Canonical SMILES: CCC(c1cnn(c1)C)Nc1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C19H24N6O/c1-3-15(13-11-21-25(2)12-13)22-18-14-6-8-20-9-7-16(14)23-19(24-18)17-5-4-10-26-17/h4-5,10-12,15,20H,3,6-9H2,1-2H3,(H,22,23,24)
• InChIKey: FNSTYGCBZMHWBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.01156
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.76325625
• LogD (pH = 7.4): 0.4345558
• Log P: 2.5147207
• 摩尔折射率: 124.2252 cm^3
• 极化性: 38.51927 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