2-(2-{[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}phenyl)-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one

• ChemBase编号: 681053
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1([nH]c(=O)c2c(n1)CCNC2)c1c(CN2[C@@H](C=CC[C@H]2CC=C)C)cccc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1ccccc1c1nc2CCNCc2c(=O)[nH]1)C
• InChI: InChI=1S/C23H28N4O/c1-3-7-18-10-6-8-16(2)27(18)15-17-9-4-5-11-19(17)22-25-21-12-13-24-14-20(21)23(28)26-22/h3-6,8-9,11,16,18,24H,1,7,10,12-15H2,2H3,(H,25,26,28)/t16-,18-/m1/s1
• InChIKey: GNTJGUGZISIIMZ-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}phenyl)-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one
• IUPAC传统名: 2-(2-{[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]methyl}phenyl)-3H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one
• 别名: 2-(2-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]methyl}phenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.917757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4340405
• LogD (pH = 7.4): -0.2843072
• Log P: 1.7912027
• 摩尔折射率: 116.205 cm^3
• 极化性: 43.717594 Å^3
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.92
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5