7-[(1s,4r)-4-butylcyclohexanecarbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 502809
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)[C@H]1CC[C@@H](CC1)CCCC)CC2
• Canonical SMILES: CCCC[C@@H]1CC[C@H](CC1)C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C18H27N3O2/c1-2-3-4-13-5-7-14(8-6-13)18(23)21-10-9-15-16(11-21)19-12-20-17(15)22/h12-14H,2-11H2,1H3,(H,19,20,22)/t13-,14-
• InChIKey: ZJQAJVOLQQSQEJ-HDJSIYSDSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1s,4r)-4-butylcyclohexanecarbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[(1s,4r)-4-butylcyclohexanecarbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(trans-4-butylcyclohexyl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.365082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1891901
• LogD (pH = 7.4): 2.1851208
• Log P: 2.189266
• 摩尔折射率: 90.3993 cm^3
• 极化性: 34.60357 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.27
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4