N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 502039
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: n1c2c(cnc1CNC(=O)CCC1CN(CCC1)C)CCC2
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C17H26N4O/c1-21-9-3-4-13(12-21)7-8-17(22)19-11-16-18-10-14-5-2-6-15(14)20-16/h10,13H,2-9,11-12H2,1H3,(H,19,22)
• InChIKey: IZOQHFVNPUWRJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.452557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8048918
• LogD (pH = 7.4): -0.18590231
• Log P: 1.5105495
• 摩尔折射率: 87.433 cm^3
• 极化性: 33.598354 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.4
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5