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

• ChemBase编号: 318214
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1c(N2CC(CNC(=O)c3nc(nc(c3)C(C)C)N)CC2)cnn(c1=O)C
• Canonical SMILES: Nc1nc(cc(n1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C)C(C)C
• InChI: InChI=1S/C18H25N7O2/c1-11(2)14-7-15(23-18(19)22-14)17(27)20-8-12-4-5-25(10-12)13-6-16(26)24(3)21-9-13/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H,20,27)(H2,19,22,23)
• InChIKey: VMZDEKBDFCKUDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-6-isopropyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}pyrimidine-4-carboxamide
• 别名: 2-amino-6-isopropyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.132748
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.230693
• LogD (pH = 7.4): 0.23119985
• Log P: 0.23120639
• 摩尔折射率: 104.8977 cm^3
• 极化性: 37.814037 Å^3
• 极化表面积: 116.81 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: 1.0
• LOG S: -2.76
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 5