N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 523991
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(ncc(C(=O)NCCCN2c3c(CC2)cccc3)cn1)N1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C20H25N5O2/c26-19(17-14-22-20(23-15-17)25-10-12-27-13-11-25)21-7-3-8-24-9-6-16-4-1-2-5-18(16)24/h1-2,4-5,14-15H,3,6-13H2,(H,21,26)
• InChIKey: RQYKHABNWGAIGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-morpholin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6985035
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6442503
• LogD (pH = 7.4): 1.7012172
• Log P: 1.7019942
• 摩尔折射率: 106.8391 cm^3
• 极化性: 38.99235 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.58
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6