1-[(3-methoxyphenyl)methyl]-N-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-3-amine

• ChemBase编号: 685798
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c2c(onc2C)ncn1)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)Nc1ncnc2c1c(C)no2
• InChI: InChI=1S/C19H23N5O2/c1-13-17-18(20-12-21-19(17)26-23-13)22-15-6-4-8-24(11-15)10-14-5-3-7-16(9-14)25-2/h3,5,7,9,12,15H,4,6,8,10-11H2,1-2H3,(H,20,21,22)
• InChIKey: VSGRTRGHIZEIEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-N-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-3-amine
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-N-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-3-amine
• 别名: N-[1-(3-methoxybenzyl)-3-piperidinyl]-3-methylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.240164
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.61062276
• LogD (pH = 7.4): 1.1636852
• Log P: 2.0502374
• 摩尔折射率: 101.8495 cm^3
• 极化性: 38.245075 Å^3
• 极化表面积: 76.31 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: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.64
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 5