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

• ChemBase编号: 762339
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1c(N2CC(CNC(=O)c3nc(ncc3)C(C)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(c1ccnc(n1)C(C)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H24N6O2/c1-12(2)17-19-6-4-15(22-17)18(26)20-9-13-5-7-24(11-13)14-8-16(25)23(3)21-10-14/h4,6,8,10,12-13H,5,7,9,11H2,1-3H3,(H,20,26)
• InChIKey: KVURFLTVAMMDIN-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-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-isopropyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}pyrimidine-4-carboxamide
• 别名: 2-isopropyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.989303
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8337434
• LogD (pH = 7.4): 0.83375484
• Log P: 0.8337551
• 摩尔折射率: 100.2842 cm^3
• 极化性: 36.65896 Å^3
• 极化表面积: 90.79 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: 0.07
• LOG S: -3.17
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5