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

• ChemBase编号: 572472
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: C(=O)(N1[C@@H](C=CC[C@H]1CC=C)c1ccccc1)c1c(nc(nc1)N)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1cnc(nc1C)N)c1ccccc1
• InChI: InChI=1S/C20H22N4O/c1-3-8-16-11-7-12-18(15-9-5-4-6-10-15)24(16)19(25)17-13-22-20(21)23-14(17)2/h3-7,9-10,12-13,16,18H,1,8,11H2,2H3,(H2,21,22,23)/t16-,18+/m1/s1
• InChIKey: KEJWAHCZGMSVLR-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-5-[(2S,6R)-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]pyrimidin-2-amine
• 别名: 5-{[(2R*,6S*)-2-allyl-6-phenyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-4-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.978811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.835245
• LogD (pH = 7.4): 2.8372033
• Log P: 2.8372283
• 摩尔折射率: 101.8073 cm^3
• 极化性: 37.391254 Å^3
• 极化表面积: 72.11 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: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.4
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4