N,N-dimethyl-2-(4-{5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidin-4-yl}piperidine-1-carbonyl)aniline

• ChemBase编号: 321942
• 分子式: C26H29N5O
• 平均质量: 427.54136
• 单一同位素质量: 427.23721057
• SMILES: c1(C(=O)N2CCC(c3nc(ncc3/C=C/C)c3cnccc3)CC2)c(N(C)C)cccc1
• Canonical SMILES: C/C=C/c1cnc(nc1C1CCN(CC1)C(=O)c1ccccc1N(C)C)c1cccnc1
• InChI: InChI=1S/C26H29N5O/c1-4-8-20-18-28-25(21-9-7-14-27-17-21)29-24(20)19-12-15-31(16-13-19)26(32)22-10-5-6-11-23(22)30(2)3/h4-11,14,17-19H,12-13,15-16H2,1-3H3/b8-4+
• InChIKey: LJRPXGWNCKXQLO-XBXARRHUSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(4-{5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidin-4-yl}piperidine-1-carbonyl)aniline
• IUPAC传统名: N,N-dimethyl-2-(4-{5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidin-4-yl}piperidine-1-carbonyl)aniline
• 别名: N,N-dimethyl-2-({4-[5-[(1E)-1-propen-1-yl]-2-(3-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)aniline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2324314
• LogD (pH = 7.4): 4.2414494
• Log P: 4.2415657
• 摩尔折射率: 141.0244 cm^3
• 极化性: 49.02256 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -5.89
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4