5,7-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 820984
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCCN1CCCC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCCN1CCCC1
• InChI: InChI=1S/C15H21N5/c1-11-9-12(2)19-15-13(11)14(17-10-18-15)16-5-8-20-6-3-4-7-20/h9-10H,3-8H2,1-2H3,(H,16,17,18,19)
• InChIKey: USAOFIIJWMXQLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,7-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine
• 别名: 5,7-dimethyl-N-(2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.279276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4454098
• LogD (pH = 7.4): 0.21531653
• Log P: 1.6688639
• 摩尔折射率: 83.9165 cm^3
• 极化性: 31.000349 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 1.62
• LOG S: -1.55
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4