1-methyl-2-(4-{5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidin-4-yl}piperidine-1-carbonyl)-1H-indole

• ChemBase编号: 349731
• 分子式: C27H27N5O
• 平均质量: 437.53618
• 单一同位素质量: 437.22156051
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CCC(c2nc(ncc2/C=C/C)c2cnccc2)CC1
• Canonical SMILES: C/C=C/c1cnc(nc1C1CCN(CC1)C(=O)c1cc2c(n1C)cccc2)c1cccnc1
• InChI: InChI=1S/C27H27N5O/c1-3-7-21-18-29-26(22-9-6-13-28-17-22)30-25(21)19-11-14-32(15-12-19)27(33)24-16-20-8-4-5-10-23(20)31(24)2/h3-10,13,16-19H,11-12,14-15H2,1-2H3/b7-3+
• InChIKey: XDDKDRNJZUVEND-XVNBXDOJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.260776
• LogD (pH = 7.4): 4.2694626
• Log P: 4.2695746
• 摩尔折射率: 142.4565 cm^3
• 极化性: 51.20377 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -7.12
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4