3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}propanamide

• ChemBase编号: 451479
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: O=C(NCc1nnc2n1CCCCC2)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H24N6O2/c1-12-10-13(2)22(17(25)19-12)9-7-16(24)18-11-15-21-20-14-6-4-3-5-8-23(14)15/h10H,3-9,11H2,1-2H3,(H,18,24)
• InChIKey: OXDSCTJNNPUCEM-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,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.394537
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.65163726
• LogD (pH = 7.4): -0.6512593
• Log P: -0.6512541
• 摩尔折射率: 96.3193 cm^3
• 极化性: 35.223946 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: -0.66
• LOG S: -2.46
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 5