1-[({5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}carbamoyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 720171
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: n1c2c(cnc1CNC(=O)CN1CCC(C(=O)N)CC1)CCC2
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C16H23N5O2/c17-16(23)11-4-6-21(7-5-11)10-15(22)19-9-14-18-8-12-2-1-3-13(12)20-14/h8,11H,1-7,9-10H2,(H2,17,23)(H,19,22)
• InChIKey: UEAPPWPMJVGXRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[({5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}carbamoyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[({5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}carbamoyl)methyl]piperidine-4-carboxamide
• 别名: 1-{2-[(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)amino]-2-oxoethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.831998
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1208925
• LogD (pH = 7.4): -0.64461994
• Log P: -0.44190127
• 摩尔折射率: 86.2407 cm^3
• 极化性: 32.998516 Å^3
• 极化表面积: 101.21 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: 2
• Log P: 0.04
• LOG S: -2.86
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5