N-ethyl-5-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 741721
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: N1(C(=O)c2cnc(nc2)NCC)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1cnc(nc1)NCC)C
• InChI: InChI=1S/C16H22N4O/c1-4-7-14-9-6-8-12(3)20(14)15(21)13-10-18-16(17-5-2)19-11-13/h4,6,8,10-12,14H,1,5,7,9H2,2-3H3,(H,17,18,19)/t12-,14-/m1/s1
• InChIKey: YNBRPQSWNBKMSE-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]pyrimidin-2-amine
• 别名: 5-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-N-ethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.312472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9966186
• LogD (pH = 7.4): 1.996704
• Log P: 1.996705
• 摩尔折射率: 87.5938 cm^3
• 极化性: 31.558523 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.49
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5