7-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 375759
• 分子式: C14H19N7O2
• 平均质量: 317.34636
• 单一同位素质量: 317.16002288
• SMILES: c1(nnn(c1)CCN)C(=O)N1CCc2c(=O)[nH]c(nc2CC1)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCc2c(CC1)nc([nH]c2=O)C
• InChI: InChI=1S/C14H19N7O2/c1-9-16-11-3-6-20(5-2-10(11)13(22)17-9)14(23)12-8-21(7-4-15)19-18-12/h8H,2-7,15H2,1H3,(H,16,17,22)
• InChIKey: XCWVPQRLVPLHAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.086381
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.9357624
• LogD (pH = 7.4): -4.0137997
• Log P: -2.7230704
• 摩尔折射率: 95.7101 cm^3
• 极化性: 31.139389 Å^3
• 极化表面积: 118.5 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: 6
• 质子供体: 2
• Log P: -2.56
• LOG S: -0.64
• 极化表面积: 122.79 Å^2
• 可自由旋转的化学键: 3