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

• ChemBase编号: 492592
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: n1c(c2c(nc1N)CNCC2)NCc1c(Cn2nccc2)cccc1
• Canonical SMILES: Nc1nc(NCc2ccccc2Cn2cccn2)c2c(n1)CNCC2
• InChI: InChI=1S/C18H21N7/c19-18-23-16-11-20-8-6-15(16)17(24-18)21-10-13-4-1-2-5-14(13)12-25-9-3-7-22-25/h1-5,7,9,20H,6,8,10-12H2,(H3,19,21,23,24)
• InChIKey: NCXBDQYVKAQOAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.334793
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.8205928
• LogD (pH = 7.4): 0.9073459
• Log P: 1.5233467
• 摩尔折射率: 112.04 cm^3
• 极化性: 36.6482 Å^3
• 极化表面积: 93.68 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: 4
• 质子供体: 3
• Log P: 1.05
• LOG S: -1.53
• 极化表面积: 93.68 Å^2
• 可自由旋转的化学键: 5