N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-4-methyl-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 548080
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(=O)c1c(nc(nc1)C(C)C)C
• Canonical SMILES: O=C(c1cnc(nc1C)C(C)C)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C15H19N5O3/c1-9(2)14-17-8-11(10(3)18-14)15(23)16-6-7-20-13(22)5-4-12(21)19-20/h4-5,8-9H,6-7H2,1-3H3,(H,16,23)(H,19,21)
• InChIKey: KLHMYHGZRWGQDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-4-methyl-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]-2-isopropyl-4-methylpyrimidine-5-carboxamide
• 别名: N-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]-2-isopropyl-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.904851
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.038997386
• LogD (pH = 7.4): -0.04010535
• Log P: -0.038864844
• 摩尔折射率: 84.6938 cm^3
• 极化性: 31.176983 Å^3
• 极化表面积: 104.29 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: 2
• Log P: -0.59
• LOG S: -2.32
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 5