N-(3-methoxypropyl)-1-methyl-N-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-amine

• ChemBase编号: 718534
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(ncc(CN(C2CCN(CC2)C)CCCOC)cn1)c1ncccc1
• Canonical SMILES: COCCCN(C1CCN(CC1)C)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C20H29N5O/c1-24-11-7-18(8-12-24)25(10-5-13-26-2)16-17-14-22-20(23-15-17)19-6-3-4-9-21-19/h3-4,6,9,14-15,18H,5,7-8,10-13,16H2,1-2H3
• InChIKey: IPXOOXYPXVDPDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-1-methyl-N-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-amine
• IUPAC传统名: N-(3-methoxypropyl)-1-methyl-N-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-amine
• 别名: N-(3-methoxypropyl)-1-methyl-N-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}-4-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.3168108
• LogD (pH = 7.4): -0.6114747
• Log P: 1.4715419
• 摩尔折射率: 115.5072 cm^3
• 极化性: 41.211033 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.34
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 8