5-{[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]methyl}-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

• ChemBase编号: 725257
• 分子式: C19H30N6O3
• 平均质量: 390.4799
• 单一同位素质量: 390.23793885
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1cc(O)n2c(n1)nc(n2)C
• InChI: InChI=1S/C19H30N6O3/c1-14-20-19-21-16(11-18(27)25(19)22-14)13-23-5-4-17(15(12-23)3-2-8-26)24-6-9-28-10-7-24/h11,15,17,26-27H,2-10,12-13H2,1H3/t15-,17+/m1/s1
• InChIKey: GPLLZOKLXLXNQF-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]methyl}-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• IUPAC传统名: 5-{[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]methyl}-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• 别名: 5-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]methyl}-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

理论计算性质

JChem

• Acid pKa: 8.15992
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.6034987
• LogD (pH = 7.4): -0.5862105
• Log P: -0.35363546
• 摩尔折射率: 117.5567 cm^3
• 极化性: 40.77223 Å^3
• 极化表面积: 99.25 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: 8
• 质子供体: 2
• Log P: -1.04
• LOG S: -0.15
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 6