N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 317680
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(ncc(C(=O)NCCN2c3c(CC2)cccc3)cn1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C20H19N5O/c26-20(17-13-23-19(24-14-17)16-5-3-8-21-12-16)22-9-11-25-10-7-15-4-1-2-6-18(15)25/h1-6,8,12-14H,7,9-11H2,(H,22,26)
• InChIKey: WYSVPTQQAUSBHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.082051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.190927
• LogD (pH = 7.4): 2.206374
• Log P: 2.2065737
• 摩尔折射率: 111.7788 cm^3
• 极化性: 38.05172 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 1.84
• LOG S: -3.29
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5