N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 696640
• 分子式: C15H18N6O4
• 平均质量: 346.34122
• 单一同位素质量: 346.13895309
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H18N6O4/c1-20-12(22)4-10(6-18-20)21-3-2-9(8-21)5-16-13(23)11-7-17-15(25)19-14(11)24/h4,6-7,9H,2-3,5,8H2,1H3,(H,16,23)(H2,17,19,24,25)
• InChIKey: NBKBFDJKDRVBSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-2,4-dioxo-1,3-dihydropyrimidine-5-carboxamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.974774
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.3549078
• LogD (pH = 7.4): -2.366041
• Log P: -2.3547626
• 摩尔折射率: 88.8955 cm^3
• 极化性: 32.56677 Å^3
• 极化表面积: 123.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -2.42
• LOG S: -0.97
• 极化表面积: 132.95 Å^2
• 可自由旋转的化学键: 4