N-[(1-benzylpiperidin-4-yl)methyl]-N,3,6-trimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 503473
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c2c(nc(n1)C)onc2C)N(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: Cc1nc2onc(c2c(n1)N(CC1CCN(CC1)Cc1ccccc1)C)C
• InChI: InChI=1S/C21H27N5O/c1-15-19-20(22-16(2)23-21(19)27-24-15)25(3)13-18-9-11-26(12-10-18)14-17-7-5-4-6-8-17/h4-8,18H,9-14H2,1-3H3
• InChIKey: BXXZBMIJXUZAAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-N,3,6-trimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-N,3,6-trimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-N,3,6-trimethylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.34184378
• LogD (pH = 7.4): 1.9363141
• Log P: 3.6849234
• 摩尔折射率: 109.2843 cm^3
• 极化性: 41.1742 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.71
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5