4-amino-2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pyrimidine-5-carbonitrile

• ChemBase编号: 439936
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: n1c(N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)ncc(c1N)C#N
• Canonical SMILES: N#Cc1cnc(nc1N)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H19N5O/c21-10-16-11-23-20(24-19(16)22)25-8-7-17(18(26)12-25)15-6-5-13-3-1-2-4-14(13)9-15/h1-6,9,11,17-18,26H,7-8,12H2,(H2,22,23,24)/t17-,18+/m0/s1
• InChIKey: RPMHTGKLJNVPSF-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pyrimidine-5-carbonitrile
• 别名: 4-amino-2-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]pyrimidine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.44537
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7186334
• LogD (pH = 7.4): 2.7218678
• Log P: 2.7219093
• 摩尔折射率: 102.3527 cm^3
• 极化性: 38.76824 Å^3
• 极化表面积: 99.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.2
• 极化表面积: 99.06 Å^2
• 可自由旋转的化学键: 2