4-(4-cyclopentylpyrimidin-2-yl)-N-cyclopropylpiperazine-2-carboxamide

• ChemBase编号: 407475
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(N2CC(C(=O)NC3CC3)NCC2)nc(C2CCCC2)ccn1
• Canonical SMILES: O=C(C1NCCN(C1)c1nccc(n1)C1CCCC1)NC1CC1
• InChI: InChI=1S/C17H25N5O/c23-16(20-13-5-6-13)15-11-22(10-9-18-15)17-19-8-7-14(21-17)12-3-1-2-4-12/h7-8,12-13,15,18H,1-6,9-11H2,(H,20,23)
• InChIKey: DQYAUHZSMSRQLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopentylpyrimidin-2-yl)-N-cyclopropylpiperazine-2-carboxamide
• IUPAC传统名: 4-(4-cyclopentylpyrimidin-2-yl)-N-cyclopropylpiperazine-2-carboxamide
• 别名: 4-(4-cyclopentyl-2-pyrimidinyl)-N-cyclopropyl-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.887901
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.06950108
• LogD (pH = 7.4): 1.4414697
• Log P: 1.6731783
• 摩尔折射率: 88.805 cm^3
• 极化性: 34.09509 Å^3
• 极化表面积: 70.15 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: -3.0
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4