N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 354201
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)NCc1c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1CNc1nc(nc2c1CCNC2)c1ccccc1)C
• InChI: InChI=1S/C19H22N6/c1-12-16(13(2)25-24-12)10-21-19-15-8-9-20-11-17(15)22-18(23-19)14-6-4-3-5-7-14/h3-7,20H,8-11H2,1-2H3,(H,24,25)(H,21,22,23)
• InChIKey: OLJMHTFNOSWCSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.045588
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.12778598
• LogD (pH = 7.4): 1.8860762
• Log P: 2.6863067
• 摩尔折射率: 112.7173 cm^3
• 极化性: 37.961613 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.43
• LOG S: -1.85
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4