4-(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}pyrrolidin-3-yl)-1-(2-methylpropyl)piperidine

• ChemBase编号: 827928
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(c2c(onc2C)ncn1)N1CC(C2CCN(CC2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(CC1)C1CCN(C1)c1ncnc2c1c(C)no2)C
• InChI: InChI=1S/C19H29N5O/c1-13(2)10-23-7-4-15(5-8-23)16-6-9-24(11-16)18-17-14(3)22-25-19(17)21-12-20-18/h12-13,15-16H,4-11H2,1-3H3
• InChIKey: LTFIYCZPBXEQRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}pyrrolidin-3-yl)-1-(2-methylpropyl)piperidine
• IUPAC传统名: 4-(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}pyrrolidin-3-yl)-1-(2-methylpropyl)piperidine
• 别名: 4-[3-(1-isobutyl-4-piperidinyl)-1-pyrrolidinyl]-3-methylisoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.84463274
• LogD (pH = 7.4): 0.02015182
• Log P: 2.6242573
• 摩尔折射率: 101.2095 cm^3
• 极化性: 38.296013 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.77
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4