1-[7-(1-methyl-1H-pyrazole-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]azepane

• ChemBase编号: 846152
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nn(cc1)C)C(=O)N1CCc2c(N3CCCCCC3)ncnc2CC1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCc2c(CC1)ncnc2N1CCCCCC1
• InChI: InChI=1S/C19H26N6O/c1-23-11-7-17(22-23)19(26)25-12-6-15-16(8-13-25)20-14-21-18(15)24-9-4-2-3-5-10-24/h7,11,14H,2-6,8-10,12-13H2,1H3
• InChIKey: HBGLKYKXJRXKEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1-methyl-1H-pyrazole-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]azepane
• IUPAC传统名: 1-[7-(1-methylpyrazole-3-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]azepane
• 别名: 4-azepan-1-yl-7-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1965737
• LogD (pH = 7.4): 2.2411213
• Log P: 2.2417207
• 摩尔折射率: 113.71 cm^3
• 极化性: 37.65006 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.22
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2