2-(furan-2-yl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 739601
• 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(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)Nc1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C19H24N6O/c1-12(10-14-11-13(2)24-25-14)21-18-15-5-7-20-8-6-16(15)22-19(23-18)17-4-3-9-26-17/h3-4,9,11-12,20H,5-8,10H2,1-2H3,(H,24,25)(H,21,22,23)
• InChIKey: OHTQITKWOZYLEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.187128
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1459944
• LogD (pH = 7.4): 0.054040607
• Log P: 2.1353357
• 摩尔折射率: 113.8196 cm^3
• 极化性: 38.444622 Å^3
• 极化表面积: 91.66 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: 3
• Log P: 1.07
• LOG S: -1.68
• 极化表面积: 91.66 Å^2
• 可自由旋转的化学键: 5