4-amino-2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyrimidine-5-carbonitrile

• ChemBase编号: 787174
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: n1c(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)ncc(c1N)C#N
• Canonical SMILES: N#Cc1cnc(nc1N)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H17N5O3/c18-6-11-7-20-17(21-16(11)19)22-4-3-12(13(23)8-22)10-1-2-14-15(5-10)25-9-24-14/h1-2,5,7,12-13,23H,3-4,8-9H2,(H2,19,20,21)/t12-,13+/m0/s1
• InChIKey: QIYBALPWGPHUMX-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyrimidine-5-carbonitrile
• 别名: 4-amino-2-[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyrimidine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.451887
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.35239
• LogD (pH = 7.4): 1.3556244
• Log P: 1.3556659
• 摩尔折射率: 91.6694 cm^3
• 极化性: 33.787937 Å^3
• 极化表面积: 117.52 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: 6
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.71
• 极化表面积: 117.52 Å^2
• 可自由旋转的化学键: 2