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

• ChemBase编号: 375730
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: N1(C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)N(CCc1ccccn1)C
• InChI: InChI=1S/C19H27N5OS/c1-23(9-6-16-5-3-4-8-20-16)17-7-10-24(14-18(17)25)13-15-11-21-19(26-2)22-12-15/h3-5,8,11-12,17-18,25H,6-7,9-10,13-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: XZNYNZBYRUYTHP-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-{methyl[2-(2-pyridinyl)ethyl]amino}-1-{[2-(methylthio)-5-pyrimidinyl]methyl}-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): -2.0131629
• LogD (pH = 7.4): -0.32103056
• Log P: 1.4599321
• 摩尔折射率: 107.151 cm^3
• 极化性: 41.589695 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.11
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6