N-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine

• ChemBase编号: 820777
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(ncc(CN(C2CCN(CC2)C)Cc2ccncc2)cn1)c1occc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1ccncc1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C21H25N5O/c1-25-10-6-19(7-11-25)26(15-17-4-8-22-9-5-17)16-18-13-23-21(24-14-18)20-3-2-12-27-20/h2-5,8-9,12-14,19H,6-7,10-11,15-16H2,1H3
• InChIKey: GOQAKBJHCDGARF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
• 别名: N-{[2-(2-furyl)-5-pyrimidinyl]methyl}-1-methyl-N-(4-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1624677
• LogD (pH = 7.4): 0.20052771
• Log P: 1.9118762
• 摩尔折射率: 116.9738 cm^3
• 极化性: 41.45078 Å^3
• 极化表面积: 58.29 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: 6
• 质子供体: 0
• Log P: 1.84
• LOG S: -1.11
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6