1-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 770900
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(c2c(ncn1)CCC2)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncnc2c1CCC2)NC1CC1
• InChI: InChI=1S/C21H31N5O/c27-21(24-16-6-7-16)15-3-2-10-26(13-15)17-8-11-25(12-9-17)20-18-4-1-5-19(18)22-14-23-20/h14-17H,1-13H2,(H,24,27)
• InChIKey: GVJYYIVURPGPNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)-N-cyclopropylpiperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.537659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8866091
• LogD (pH = 7.4): -0.29888377
• Log P: 1.7719606
• 摩尔折射率: 107.5309 cm^3
• 极化性: 40.647495 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.37
• LOG S: -3.06
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4