N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 316745
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: n1c(nc(c2c1CCC2)C)CCNC(=O)CCC1N(C)CCCC1
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C19H30N4O/c1-14-16-7-5-8-17(16)22-18(21-14)11-12-20-19(24)10-9-15-6-3-4-13-23(15)2/h15H,3-13H2,1-2H3,(H,20,24)
• InChIKey: LYSOTYSMAJDLJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.715064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4869872
• LogD (pH = 7.4): -0.11078257
• Log P: 2.0046215
• 摩尔折射率: 96.5941 cm^3
• 极化性: 37.20399 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.26
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6