4-methyl-5-(prop-2-en-1-yl)-6-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)pyrimidin-2-amine

• ChemBase编号: 344110
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: c1(nc(nc(c1CC=C)C)N)N1Cc2c(CC1)nccc2
• Canonical SMILES: C=CCc1c(C)nc(nc1N1CCc2c(C1)cccn2)N
• InChI: InChI=1S/C16H19N5/c1-3-5-13-11(2)19-16(17)20-15(13)21-9-7-14-12(10-21)6-4-8-18-14/h3-4,6,8H,1,5,7,9-10H2,2H3,(H2,17,19,20)
• InChIKey: RMZHWDARKRZTOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-(prop-2-en-1-yl)-6-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-6-methyl-5-(prop-2-en-1-yl)pyrimidin-2-amine
• 别名: 5-allyl-4-(7,8-dihydro-1,6-naphthyridin-6(5H)-yl)-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.978712
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46090418
• LogD (pH = 7.4): 1.8649535
• Log P: 2.4085505
• 摩尔折射率: 86.1771 cm^3
• 极化性: 31.26727 Å^3
• 极化表面积: 67.93 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: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.22
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 3