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

• ChemBase编号: 529928
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1Cc2c(c(ncn2)N(C)C)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCc2c(C1)ncnc2N(C)C)C)C
• InChI: InChI=1S/C18H26N6O/c1-12(2)8-13-9-16(23(5)21-13)18(25)24-7-6-14-15(10-24)19-11-20-17(14)22(3)4/h9,11-12H,6-8,10H2,1-5H3
• InChIKey: PGZULSMJPJHOOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-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-dimethyl-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-dimethyl-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): 1.7864922
• LogD (pH = 7.4): 1.8071479
• Log P: 1.8074178
• 摩尔折射率: 110.8851 cm^3
• 极化性: 36.452057 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: 0.3
• LOG S: -3.26
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4