2-[({5-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]furan-2-yl}methyl)sulfanyl]pyrimidine

• ChemBase编号: 372451
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: C(=O)(N1[C@@H](C=CC[C@H]1CC=C)C)c1oc(cc1)CSc1ncccn1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1ccc(o1)CSc1ncccn1)C
• InChI: InChI=1S/C19H21N3O2S/c1-3-6-15-8-4-7-14(2)22(15)18(23)17-10-9-16(24-17)13-25-19-20-11-5-12-21-19/h3-5,7,9-12,14-15H,1,6,8,13H2,2H3/t14-,15-/m1/s1
• InChIKey: VMWUTZONQRIBKD-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]furan-2-yl}methyl)sulfanyl]pyrimidine
• IUPAC传统名: 2-[({5-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]furan-2-yl}methyl)sulfanyl]pyrimidine
• 别名: 2-{[(5-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-2-furyl)methyl]thio}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2403026
• LogD (pH = 7.4): 3.2403708
• Log P: 3.2403715
• 摩尔折射率: 102.4945 cm^3
• 极化性: 38.118332 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.03
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6