N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 537619
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)c2cnc(nc2)NC)CC1)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H23N7O2/c1-18-17-20-9-13(10-21-17)16(26)19-8-12-3-5-24(6-4-12)14-7-15(25)23(2)22-11-14/h7,9-12H,3-6,8H2,1-2H3,(H,19,26)(H,18,20,21)
• InChIKey: HATHMKAMLVRYTI-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)piperidin-4-yl]methyl}-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-2-(methylamino)pyrimidine-5-carboxamide
• 别名: 2-(methylamino)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.7279215
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8249182
• LogD (pH = 7.4): -0.82482165
• Log P: -0.8248202
• 摩尔折射率: 101.67 cm^3
• 极化性: 36.053898 Å^3
• 极化表面积: 102.82 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: -1.24
• LOG S: -2.06
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 5