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

• ChemBase编号: 640207
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: n1c2c(cnc1CNC(=O)CCC1N(C)CCCC1)CCC2
• Canonical SMILES: O=C(NCc1ncc2c(n1)CCC2)CCC1CCCCN1C
• InChI: InChI=1S/C17H26N4O/c1-21-10-3-2-6-14(21)8-9-17(22)19-12-16-18-11-13-5-4-7-15(13)20-16/h11,14H,2-10,12H2,1H3,(H,19,22)
• InChIKey: DRXXNLZWYULYRF-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-2-yl)propanamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.451241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8781787
• LogD (pH = 7.4): -0.5022851
• Log P: 1.6131132
• 摩尔折射率: 87.3032 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: 1.3
• LOG S: -2.52
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5