2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]phenyl}-5-butyl-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 335004
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: [nH]1c(nc(c(c1=O)CCCC)C)c1ccc(CN2[C@@H]3C[C@@H](C2)CC3)cc1
• Canonical SMILES: CCCCc1c(C)nc([nH]c1=O)c1ccc(cc1)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C22H29N3O/c1-3-4-5-20-15(2)23-21(24-22(20)26)18-9-6-16(7-10-18)13-25-14-17-8-11-19(25)12-17/h6-7,9-10,17,19H,3-5,8,11-14H2,1-2H3,(H,23,24,26)/t17-,19-/m0/s1
• InChIKey: YOXOXFAGBSGPNI-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]phenyl}-5-butyl-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]phenyl}-5-butyl-6-methyl-3H-pyrimidin-4-one
• 别名: 2-{4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylmethyl]phenyl}-5-butyl-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.887557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6589621
• LogD (pH = 7.4): 2.0034328
• Log P: 3.2244942
• 摩尔折射率: 107.0943 cm^3
• 极化性: 40.823463 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.29
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6