1-[2-methyl-7-(1-methyl-1H-pyrazole-4-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine

• ChemBase编号: 591720
• 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)C)N2CCCCC2)cn(nc1)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)N1CCCCC1)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C19H26N6O/c1-14-21-17-7-11-25(19(26)15-12-20-23(2)13-15)10-6-16(17)18(22-14)24-8-4-3-5-9-24/h12-13H,3-11H2,1-2H3
• InChIKey: FYBPXAUGUODYIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-7-(1-methyl-1H-pyrazole-4-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine
• IUPAC传统名: 1-[2-methyl-7-(1-methylpyrazole-4-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine
• 别名: 2-methyl-7-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-4-piperidin-1-yl-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): 1.5282612
• LogD (pH = 7.4): 1.8712515
• Log P: 1.8780069
• 摩尔折射率: 114.1054 cm^3
• 极化性: 37.57108 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: 0.49
• LOG S: -2.2
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2