N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 501363
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1c(nc2c(c1NCCc1nc(no1)COC)CCNC2)c1ncccc1
• Canonical SMILES: COCc1noc(n1)CCNc1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C18H21N7O2/c1-26-11-15-23-16(27-25-15)6-9-21-17-12-5-8-19-10-14(12)22-18(24-17)13-4-2-3-7-20-13/h2-4,7,19H,5-6,8-11H2,1H3,(H,21,22,24)
• InChIKey: WSICMINOGMAXOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 8
• 质子供体: 2
• Log P: -0.81
• LOG S: -1.49
• 极化表面积: 110.88 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.8919639
• LogD (pH = 7.4): 0.86284024
• Log P: 1.6402396
• 摩尔折射率: 112.4801 cm^3
• 极化性: 38.00843 Å^3
• 极化表面积: 110.88 Å^2
• 可自由旋转的化学键: 7