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

• ChemBase编号: 770645
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)c1nc(c[nH]1)C)CC2)N(C)C
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1
• InChI: InChI=1S/C19H21N7O/c1-12-9-21-17(22-12)19(27)26-8-6-14-15(11-26)23-16(24-18(14)25(2)3)13-5-4-7-20-10-13/h4-5,7,9-10H,6,8,11H2,1-3H3,(H,21,22)
• InChIKey: YSZNXFGJGJKFAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.232413
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5740556
• LogD (pH = 7.4): 1.5975809
• Log P: 1.5979496
• 摩尔折射率: 114.0139 cm^3
• 极化性: 38.553825 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.34
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 3