N-[(1-hydroxycyclohexyl)methyl]-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 341820
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(ncc(C(=O)NCC2(O)CCCCC2)cn1)N1CCCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCCC1)NCC1(O)CCCCC1
• InChI: InChI=1S/C16H24N4O2/c21-14(19-12-16(22)6-2-1-3-7-16)13-10-17-15(18-11-13)20-8-4-5-9-20/h10-11,22H,1-9,12H2,(H,19,21)
• InChIKey: GJWBFSAKMNFDED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-hydroxycyclohexyl)methyl]-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-hydroxycyclohexyl)methyl]-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide
• 别名: N-[(1-hydroxycyclohexyl)methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.594177
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3495593
• LogD (pH = 7.4): 1.3496155
• Log P: 1.3496164
• 摩尔折射率: 85.8091 cm^3
• 极化性: 31.959848 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.92
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4