N,N,2-trimethyl-7-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 735269
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1Cc2c(c(nc(n2)C)N(C)C)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)C)C)C
• InChI: InChI=1S/C19H28N6O/c1-12(2)9-14-10-17(24(6)22-14)19(26)25-8-7-15-16(11-25)20-13(3)21-18(15)23(4)5/h10,12H,7-9,11H2,1-6H3
• InChIKey: QSBOXYHLVXHOAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1513371
• LogD (pH = 7.4): 2.3423328
• Log P: 2.3454092
• 摩尔折射率: 115.5095 cm^3
• 极化性: 38.21431 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 0.59
• LOG S: -2.3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4