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

• ChemBase编号: 602222
• 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)CC)C(=O)N1Cc2c(c(ncn2)N(C)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCc2c(C1)ncnc2N(C)C)CC(C)C
• InChI: InChI=1S/C19H28N6O/c1-6-25-17(10-14(22-25)9-13(2)3)19(26)24-8-7-15-16(11-24)20-12-21-18(15)23(4)5/h10,12-13H,6-9,11H2,1-5H3
• InChIKey: STICUQPHYIAHKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-N,N-dimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(1-ethyl-3-isobutyl-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): 2.1433058
• LogD (pH = 7.4): 2.163956
• Log P: 2.1642258
• 摩尔折射率: 115.6337 cm^3
• 极化性: 38.289333 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.52
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5