N-[2-(pyridin-2-yl)ethyl]-2-[4-(pyrimidin-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenoxy]acetamide

• ChemBase编号: 498593
• 分子式: C29H29N5O2
• 平均质量: 479.57286
• 单一同位素质量: 479.23212519
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)NCCc1ncccc1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(COc1ccc(cc1CN1CCc2c(C1)cccc2)c1ncccn1)NCCc1ccccn1
• InChI: InChI=1S/C29H29N5O2/c35-28(31-16-11-26-8-3-4-13-30-26)21-36-27-10-9-23(29-32-14-5-15-33-29)18-25(27)20-34-17-12-22-6-1-2-7-24(22)19-34/h1-10,13-15,18H,11-12,16-17,19-21H2,(H,31,35)
• InChIKey: FVBMPPBRQDZKNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-2-yl)ethyl]-2-[4-(pyrimidin-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenoxy]acetamide
• IUPAC传统名: 2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(pyrimidin-2-yl)phenoxy]-N-[2-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-[2-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-4-(2-pyrimidinyl)phenoxy]-N-[2-(2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.7258625
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4123236
• LogD (pH = 7.4): 3.1837273
• Log P: 3.7015057
• 摩尔折射率: 150.4979 cm^3
• 极化性: 54.44739 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.68
• LOG S: -5.3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 9