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

• ChemBase编号: 455111
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1c(ncc(c1C)C(NC1CCN(Cc2occc2)CC1)C)c1ccncc1
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C22H27N5O/c1-16(21-14-24-22(26-17(21)2)18-5-9-23-10-6-18)25-19-7-11-27(12-8-19)15-20-4-3-13-28-20/h3-6,9-10,13-14,16,19,25H,7-8,11-12,15H2,1-2H3
• InChIKey: XAMZOJBPTALBCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3468053
• LogD (pH = 7.4): 0.0024178033
• Log P: 2.1151428
• 摩尔折射率: 120.6894 cm^3
• 极化性: 43.202595 Å^3
• 极化表面积: 67.08 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: 1
• Log P: 1.55
• LOG S: -2.93
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6