N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-cycloheptyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 737293
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1(CC(C(=O)NCCc2nc(cc(n2)O)N)CCC1=O)C1CCCCCC1
• Canonical SMILES: Nc1nc(CCNC(=O)C2CCC(=O)N(C2)C2CCCCCC2)nc(c1)O
• InChI: InChI=1S/C19H29N5O3/c20-15-11-17(25)23-16(22-15)9-10-21-19(27)13-7-8-18(26)24(12-13)14-5-3-1-2-4-6-14/h11,13-14H,1-10,12H2,(H,21,27)(H3,20,22,23,25)
• InChIKey: KUMTYIYJRCFNEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-cycloheptyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-cycloheptyl-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-1-cycloheptyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.071867
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.711537
• LogD (pH = 7.4): 1.7118497
• Log P: 1.7118628
• 摩尔折射率: 102.9709 cm^3
• 极化性: 38.912098 Å^3
• 极化表面积: 121.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.56
• LOG S: -2.42
• 极化表面积: 121.44 Å^2
• 可自由旋转的化学键: 5