N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-4-oxo-N-(pyridin-2-ylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 364655
• 分子式: C29H28N4O3
• 平均质量: 480.55762
• 单一同位素质量: 480.21614078
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1cc(OCC2CC=CCC2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)N(Cc1ccccn1)Cc1cccc(c1)OCC1CCC=CC1
• InChI: InChI=1S/C29H28N4O3/c34-28(26-18-31-27-14-5-7-16-33(27)29(26)35)32(20-24-12-4-6-15-30-24)19-23-11-8-13-25(17-23)36-21-22-9-2-1-3-10-22/h1-2,4-8,11-18,22H,3,9-10,19-21H2
• InChIKey: ZJPBPNLBCQAMBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-4-oxo-N-(pyridin-2-ylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-4-oxo-N-(pyridin-2-ylmethyl)pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[3-(3-cyclohexen-1-ylmethoxy)benzyl]-4-oxo-N-(2-pyridinylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6554952
• LogD (pH = 7.4): 3.6729279
• Log P: 3.6731548
• 摩尔折射率: 140.4899 cm^3
• 极化性: 52.83557 Å^3
• 极化表面积: 75.1 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: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.71
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 8