2,5,6-trimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 554925
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(nc(nc(c1C)C)C)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1nc(NCc2c(C)ncc3c2CCNC3)c(c(n1)C)C
• InChI: InChI=1S/C17H23N5/c1-10-11(2)21-13(4)22-17(10)20-9-16-12(3)19-8-14-7-18-6-5-15(14)16/h8,18H,5-7,9H2,1-4H3,(H,20,21,22)
• InChIKey: ZEOGMMOPLOFJHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5,6-trimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 2,5,6-trimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrimidin-4-amine
• 别名: 2,5,6-trimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.38164
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.754338
• LogD (pH = 7.4): 0.0790073
• Log P: 1.6869594
• 摩尔折射率: 91.0915 cm^3
• 极化性: 33.505352 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -0.12
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3