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

• ChemBase编号: 623611
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(nc(nc2c1CCNCC2)CC)NCc1c(n[nH]c1)c1ccccc1
• Canonical SMILES: CCc1nc(NCc2c[nH]nc2c2ccccc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H24N6/c1-2-18-24-17-9-11-21-10-8-16(17)20(25-18)22-12-15-13-23-26-19(15)14-6-4-3-5-7-14/h3-7,13,21H,2,8-12H2,1H3,(H,23,26)(H,22,24,25)
• InChIKey: MLNHOFRRHFXQTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.473796
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.02222318
• LogD (pH = 7.4): 1.242377
• Log P: 3.369532
• 摩尔折射率: 106.2799 cm^3
• 极化性: 40.500126 Å^3
• 极化表面积: 78.52 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: 2.48
• LOG S: -2.85
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5