3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one

• ChemBase编号: 661594
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(c2c(ncn1)CCN(C(=O)CCc1nc([nH]n1)C)CC2)N1CCCC1
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1CCc2c(CC1)ncnc2N1CCCC1
• InChI: InChI=1S/C18H25N7O/c1-13-21-16(23-22-13)4-5-17(26)24-10-6-14-15(7-11-24)19-12-20-18(14)25-8-2-3-9-25/h12H,2-11H2,1H3,(H,21,22,23)
• InChIKey: JCLQPQQELVRCJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one
• IUPAC传统名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[4-(pyrrolidin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one
• 别名: 7-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• Acid pKa: 9.131267
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0838592
• LogD (pH = 7.4): 1.121443
• Log P: 1.1298143
• 摩尔折射率: 101.5403 cm^3
• 极化性: 36.992874 Å^3
• 极化表面积: 90.9 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: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.25
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4