7-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 478210
• 分子式: C15H21ClN6O2S
• 平均质量: 384.88424
• 单一同位素质量: 384.11352262
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1Cc2c(c(nc(n2)C)N(C)C)CC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)S(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C15H21ClN6O2S/c1-9-13(14(16)21(5)19-9)25(23,24)22-7-6-11-12(8-22)17-10(2)18-15(11)20(3)4/h6-8H2,1-5H3
• InChIKey: RBVMUJXBARGDCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)-N,N,2-trimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0060622
• LogD (pH = 7.4): 1.1886282
• Log P: 1.1915363
• 摩尔折射率: 109.7409 cm^3
• 极化性: 37.18218 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.24
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 2