7-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-2-(cyclopropylmethyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 498250
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: c1(nnn(c1)CCN)C(=O)N1Cc2c(c(=O)[nH]c(n2)CC2CC2)CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)CC1CC1
• InChI: InChI=1S/C16H21N7O2/c17-4-6-23-9-13(20-21-23)16(25)22-5-3-11-12(8-22)18-14(19-15(11)24)7-10-1-2-10/h9-10H,1-8,17H2,(H,18,19,24)
• InChIKey: VNDVVKJRLNPMOP-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-(cyclopropylmethyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[1-(2-aminoethyl)-1,2,3-triazole-4-carbonyl]-2-(cyclopropylmethyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-{[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-(cyclopropylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.054781
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.026229
• LogD (pH = 7.4): -3.0958207
• Log P: -1.8183259
• 摩尔折射率: 102.819 cm^3
• 极化性: 34.08361 Å^3
• 极化表面积: 118.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.88
• LOG S: -1.41
• 极化表面积: 122.79 Å^2
• 可自由旋转的化学键: 5