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

• ChemBase编号: 735871
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)CCn1ncnc1)CC2)N1CCCC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)N1CCCC1)C(=O)CCn1cncn1
• InChI: InChI=1S/C18H25N7O/c1-14-21-16-5-10-23(17(26)6-11-25-13-19-12-20-25)9-4-15(16)18(22-14)24-7-2-3-8-24/h12-13H,2-11H2,1H3
• InChIKey: KWCROUMKQNQUKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.49702182
• LogD (pH = 7.4): 0.84049666
• Log P: 0.8472584
• 摩尔折射率: 112.2063 cm^3
• 极化性: 36.995968 Å^3
• 极化表面积: 80.04 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: 0
• Log P: 0.08
• LOG S: -3.17
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4