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

• ChemBase编号: 721468
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)CCc1nc(n[nH]1)C)CC2)C)C
• Canonical SMILES: Cc1n[nH]c(n1)CCC(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C16H22N6O2/c1-10-17-14(20-19-10)4-5-15(23)22-8-6-12-13(7-9-22)18-11(2)21(3)16(12)24/h4-9H2,1-3H3,(H,17,19,20)
• InChIKey: MYOGJXXUFHUMDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.288045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.56042886
• LogD (pH = 7.4): -0.5656534
• Log P: -0.5602257
• 摩尔折射率: 91.3323 cm^3
• 极化性: 33.46095 Å^3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.95
• LOG S: -1.25
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 3