N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 359799
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCCC12N(CCC1)CCC2
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCCC12CCCN2CCC1
• InChI: InChI=1S/C18H25N5/c1-13-11-14(2)22-17-15(13)16(20-12-21-17)19-8-7-18-5-3-9-23(18)10-4-6-18/h11-12H,3-10H2,1-2H3,(H,19,20,21,22)
• InChIKey: FQHFGJROGQCPMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(hexahydropyrrolizin-7a-yl)ethyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• 别名: 5,7-dimethyl-N-[2-(tetrahydro-1H-pyrrolo[1,2-a]pyrrol-7a(5H)-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.047037
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3754078
• LogD (pH = 7.4): -0.81325215
• Log P: 2.118157
• 摩尔折射率: 95.8827 cm^3
• 极化性: 35.79943 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: 2.37
• LOG S: -2.49
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4