(1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-4-yl)(pyridin-2-yl)methanol

• ChemBase编号: 486220
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c12c(N3CCC(C(c4ncccc4)O)CC3)ncnc2oc(n1)C
• Canonical SMILES: Cc1oc2c(n1)c(ncn2)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C17H19N5O2/c1-11-21-14-16(19-10-20-17(14)24-11)22-8-5-12(6-9-22)15(23)13-4-2-3-7-18-13/h2-4,7,10,12,15,23H,5-6,8-9H2,1H3
• InChIKey: LOSFDRXANRSYSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-4-yl)(pyridin-2-yl)methanol
• IUPAC传统名: (1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-4-yl)(pyridin-2-yl)methanol
• 别名: [1-(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperidin-4-yl](pyridin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.552013
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1187005
• LogD (pH = 7.4): 1.167609
• Log P: 1.1682724
• 摩尔折射率: 88.7439 cm^3
• 极化性: 33.934387 Å^3
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.12
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 3