N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 861955
• 分子式: C18H19N5
• 平均质量: 305.37696
• 单一同位素质量: 305.16404563
• SMILES: n1c(c2c(nc1C)nccc2)NCCN1c2c(CC1)cccc2
• Canonical SMILES: Cc1nc(NCCN2CCc3c2cccc3)c2c(n1)nccc2
• InChI: InChI=1S/C18H19N5/c1-13-21-17-15(6-4-9-19-17)18(22-13)20-10-12-23-11-8-14-5-2-3-7-16(14)23/h2-7,9H,8,10-12H2,1H3,(H,19,20,21,22)
• InChIKey: BDCDYPBTSQMDMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Log P: 3.308458
• 摩尔折射率: 95.1753 cm^3
• 极化性: 34.68884 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
• Acid pKa: 18.36963
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3044045
• LogD (pH = 7.4): 3.3084068

Provided by Chembridge

• Log P: 1.98
• LOG S: -4.45
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1