N,3,6-trimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 744368
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(c2c(nc(n1)C)onc2C)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: Cc1nc2onc(c2c(n1)N(Cc1noc2c1CCCC2)C)C
• InChI: InChI=1S/C16H19N5O2/c1-9-14-15(17-10(2)18-16(14)23-19-9)21(3)8-12-11-6-4-5-7-13(11)22-20-12/h4-8H2,1-3H3
• InChIKey: DZSFDIAVQWRBBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,6-trimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N,3,6-trimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N,3,6-trimethyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)isoxazolo[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): 2.9440284
• LogD (pH = 7.4): 2.9441378
• Log P: 2.9441392
• 摩尔折射率: 87.4487 cm^3
• 极化性: 31.832119 Å^3
• 极化表面积: 81.08 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: 0
• Log P: 1.44
• LOG S: -4.51
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3