5-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-1,7-dimethyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

• ChemBase编号: 612636
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1(c2c(c(=O)[nH]c1=O)c(C(=O)N1C[C@H]3[C@@H](C1)CC=C(C3)C)cc(n2)C)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1cc(C)nc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C19H22N4O3/c1-10-4-5-12-8-23(9-13(12)6-10)18(25)14-7-11(2)20-16-15(14)17(24)21-19(26)22(16)3/h4,7,12-13H,5-6,8-9H2,1-3H3,(H,21,24,26)/t12-,13+/m1/s1
• InChIKey: FLKHKHMQTYMXBX-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-1,7-dimethyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
• IUPAC传统名: 5-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1,7-dimethyl-3H-pyrido[2,3-d]pyrimidine-2,4-dione
• 别名: 1,7-dimethyl-5-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.95646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85960054
• LogD (pH = 7.4): 0.84799796
• Log P: 0.8597555
• 摩尔折射率: 97.7945 cm^3
• 极化性: 35.947617 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.49
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 1