2-(methylamino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 523264
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: c1(C(=O)NCCC2N(CCC2)C)cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)NCCC1CCCN1C
• InChI: InChI=1S/C13H21N5O/c1-14-13-16-8-10(9-17-13)12(19)15-6-5-11-4-3-7-18(11)2/h8-9,11H,3-7H2,1-2H3,(H,15,19)(H,14,16,17)
• InChIKey: VOAZENUUQSJOEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(methylamino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(methylamino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.730958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.504125
• LogD (pH = 7.4): -2.072791
• Log P: -0.18021524
• 摩尔折射率: 76.9329 cm^3
• 极化性: 28.057447 Å^3
• 极化表面积: 70.15 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: 2
• Log P: -0.35
• LOG S: -2.13
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5