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

• ChemBase编号: 460406
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: n1c(c2c(nc1c1ccncc1)CNCC2)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)c1ccncc1)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C21H27N7/c1-21(2,3)18-11-15(26-27-18)13-28(4)20-16-7-10-23-12-17(16)24-19(25-20)14-5-8-22-9-6-14/h5-6,8-9,11,23H,7,10,12-13H2,1-4H3,(H,26,27)
• InChIKey: IZFKFSLIVAWGKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.414492
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0413793
• LogD (pH = 7.4): 2.799863
• Log P: 3.5929792
• 摩尔折射率: 123.2254 cm^3
• 极化性: 42.665775 Å^3

Provided by Chembridge

• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 2.03
• LOG S: -2.68