7-{1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 372560
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N1CCc2c(=O)[nH]cnc2CC1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)N1CCc2c(CC1)nc[nH]c2=O
• InChI: InChI=1S/C18H25N7O2/c26-17-14-5-8-24(9-6-15(14)20-12-21-17)18(27)16-11-25(23-22-16)10-4-13-3-1-2-7-19-13/h11-13,19H,1-10H2,(H,20,21,26)
• InChIKey: MKHZOJFWTDBFNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-{1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carbonyl}-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-{[1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.336835
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.817325
• LogD (pH = 7.4): -3.2174418
• Log P: -1.49122
• 摩尔折射率: 112.6718 cm^3
• 极化性: 37.74424 Å^3
• 极化表面积: 104.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.63
• LOG S: -1.83
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 4