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

• ChemBase编号: 704263
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1Cc2c(c(nc(n2)C)N(C)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCc2c(C1)nc(nc2N(C)C)C)CC(C)C
• InChI: InChI=1S/C20H30N6O/c1-7-26-18(11-15(23-26)10-13(2)3)20(27)25-9-8-16-17(12-25)21-14(4)22-19(16)24(5)6/h11,13H,7-10,12H2,1-6H3
• InChIKey: JKFDBKPZENDWDM-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,2-trimethyl-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,2-trimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(1-ethyl-3-isobutyl-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): 2.5011444
• LogD (pH = 7.4): 2.6921172
• Log P: 2.6951933
• 摩尔折射率: 120.2581 cm^3
• 极化性: 40.052128 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: 1.12
• LOG S: -2.86
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5