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

• ChemBase编号: 460912
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(ncc(C(=O)NCCN2c3c(CC2)cccc3)cn1)N1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C19H23N5O2/c25-18(16-13-21-19(22-14-16)24-9-11-26-12-10-24)20-6-8-23-7-5-15-3-1-2-4-17(15)23/h1-4,13-14H,5-12H2,(H,20,25)
• InChIKey: ACNHJBHBSSUKNG-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-(morpholin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-morpholin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6812935
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6346622
• LogD (pH = 7.4): 1.6419407
• Log P: 1.6420345
• 摩尔折射率: 101.9737 cm^3
• 极化性: 37.15516 Å^3
• 极化表面积: 70.59 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: 1.66
• LOG S: -3.19
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5