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

• ChemBase编号: 613561
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: n1c(c2c(nc1c1ccncc1)CNCC2)NCc1c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1CNc1nc(nc2c1CCNC2)c1ccncc1)C
• InChI: InChI=1S/C18H21N7/c1-11-15(12(2)25-24-11)9-21-18-14-5-8-20-10-16(14)22-17(23-18)13-3-6-19-7-4-13/h3-4,6-7,20H,5,8-10H2,1-2H3,(H,24,25)(H,21,22,23)
• InChIKey: HJKBRGURVIXHBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.045586
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1060666
• LogD (pH = 7.4): 0.6547691
• Log P: 1.4525396
• 摩尔折射率: 110.5604 cm^3
• 极化性: 37.05815 Å^3
• 极化表面积: 91.41 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: 5
• 质子供体: 3
• Log P: 0.17
• LOG S: -2.09
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 4