(3R,4R)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol

• ChemBase编号: 467813
• 分子式: C20H29N5OS
• 平均质量: 387.54216
• 单一同位素质量: 387.20928157
• SMILES: N1(C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)Cc1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)N(CCc1ccccn1)C
• InChI: InChI=1S/C20H29N5OS/c1-3-27-20-22-12-16(13-23-20)14-25-11-8-18(19(26)15-25)24(2)10-7-17-6-4-5-9-21-17/h4-6,9,12-13,18-19,26H,3,7-8,10-11,14-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: ASASYVCXPBBXEN-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• 别名: (3R*,4R*)-1-{[2-(ethylthio)-5-pyrimidinyl]methyl}-4-{methyl[2-(2-pyridinyl)ethyl]amino}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223989
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7592657
• LogD (pH = 7.4): -0.06795778
• Log P: 1.7129622
• 摩尔折射率: 111.9488 cm^3
• 极化性: 43.432655 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.49
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7