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

• ChemBase编号: 740266
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(ncc(C(=O)NCCN2c3c(CC2)cccc3)cn1)N1CCCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCCC1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C19H23N5O/c25-18(16-13-21-19(22-14-16)24-9-3-4-10-24)20-8-12-23-11-7-15-5-1-2-6-17(15)23/h1-2,5-6,13-14H,3-4,7-12H2,(H,20,25)
• InChIKey: KFNSMNLNZSLIBW-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-(pyrrolidin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.689383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2589543
• LogD (pH = 7.4): 2.2662385
• Log P: 2.2663324
• 摩尔折射率: 100.4402 cm^3
• 极化性: 36.447693 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.92
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5