7-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-2-ethyl-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 858455
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(C(=O)N2CCc3c(nc(nc3CC2)CC)NCC=C)c(nn(c1)C)C
• Canonical SMILES: C=CCNc1nc(CC)nc2c1CCN(CC2)C(=O)c1cn(nc1C)C
• InChI: InChI=1S/C19H26N6O/c1-5-9-20-18-14-7-10-25(11-8-16(14)21-17(6-2)22-18)19(26)15-12-24(4)23-13(15)3/h5,12H,1,6-11H2,2-4H3,(H,20,21,22)
• InChIKey: TZNITKXBNPQXDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-2-ethyl-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(1,3-dimethylpyrazole-4-carbonyl)-2-ethyl-N-(prop-2-en-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-allyl-7-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.072268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7169266
• LogD (pH = 7.4): 2.0120056
• Log P: 2.0174482
• 摩尔折射率: 116.1097 cm^3
• 极化性: 37.97045 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 1.52
• LOG S: -3.08
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5