3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}propanamide

• ChemBase编号: 742047
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCc1nnc2n1CCC2
• InChI: InChI=1S/C15H20N6O2/c1-10-8-11(2)20(15(23)17-10)7-5-14(22)16-9-13-19-18-12-4-3-6-21(12)13/h8H,3-7,9H2,1-2H3,(H,16,22)
• InChIKey: CEPNCMFNPDVNEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}propanamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.279149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5407655
• LogD (pH = 7.4): -1.5403967
• Log P: -1.5403914
• 摩尔折射率: 87.1173 cm^3
• 极化性: 31.562178 Å^3
• 极化表面积: 92.48 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: 5
• 质子供体: 1
• Log P: -1.77
• LOG S: -1.3
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 5