(3S,4R)-1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 783898
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: N1(C(=O)c2cnc(nc2)NCC)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C17H22N4O2S/c1-3-18-17-19-8-12(9-20-17)16(23)21-6-4-13(14(22)10-21)15-11(2)5-7-24-15/h5,7-9,13-14,22H,3-4,6,10H2,1-2H3,(H,18,19,20)/t13-,14-/m1/s1
• InChIKey: AMRJNRVSFCWTMV-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.316353
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5565549
• LogD (pH = 7.4): 1.5566409
• Log P: 1.556642
• 摩尔折射率: 96.5389 cm^3
• 极化性: 35.344307 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.17
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4