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

• ChemBase编号: 732404
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1c(c2c(nc1N)CNCC2)NCc1cn(nc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CNc1nc(N)nc2c1CCNC2
• InChI: InChI=1S/C18H21N7O/c1-26-14-4-2-3-13(7-14)25-11-12(9-22-25)8-21-17-15-5-6-20-10-16(15)23-18(19)24-17/h2-4,7,9,11,20H,5-6,8,10H2,1H3,(H3,19,21,23,24)
• InChIKey: MREXUOSGJFTUCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.332602
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.0446453
• LogD (pH = 7.4): 0.6831923
• Log P: 1.2991607
• 摩尔折射率: 103.3489 cm^3
• 极化性: 38.082466 Å^3
• 极化表面积: 102.91 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: 4
• Log P: 0.56
• LOG S: -1.23
• 极化表面积: 101.52 Å^2
• 可自由旋转的化学键: 5