N4-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 502991
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(c2c(nc1N)CNCC2)NCc1noc(c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1onc(c1)CNc1nc(N)nc2c1CCNC2
• InChI: InChI=1S/C18H20N6O2/c1-25-13-4-2-11(3-5-13)16-8-12(24-26-16)9-21-17-14-6-7-20-10-15(14)22-18(19)23-17/h2-5,8,20H,6-7,9-10H2,1H3,(H3,19,21,22,23)
• InChIKey: FSAHDQHMLGHKOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-{[5-(4-methoxyphenyl)isoxazol-3-yl]methyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.256615
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.1165013
• LogD (pH = 7.4): 0.6111347
• Log P: 1.226586
• 摩尔折射率: 100.9207 cm^3
• 极化性: 37.94049 Å^3
• 极化表面积: 111.12 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: 3
• Log P: 0.96
• LOG S: -1.58
• 极化表面积: 111.12 Å^2
• 可自由旋转的化学键: 5