2-amino-4-methyl-N-{2-[1-(2-methylpropyl)piperidin-3-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 715329
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(c(nc(nc1)N)C)C(=O)NCCC1CN(CC(C)C)CCC1
• Canonical SMILES: CC(CN1CCCC(C1)CCNC(=O)c1cnc(nc1C)N)C
• InChI: InChI=1S/C17H29N5O/c1-12(2)10-22-8-4-5-14(11-22)6-7-19-16(23)15-9-20-17(18)21-13(15)3/h9,12,14H,4-8,10-11H2,1-3H3,(H,19,23)(H2,18,20,21)
• InChIKey: ZLYOFKGRSFFYSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-methyl-N-{2-[1-(2-methylpropyl)piperidin-3-yl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-4-methyl-N-{2-[1-(2-methylpropyl)piperidin-3-yl]ethyl}pyrimidine-5-carboxamide
• 别名: 2-amino-N-[2-(1-isobutylpiperidin-3-yl)ethyl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.132911
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1990297
• LogD (pH = 7.4): -1.4965599
• Log P: 1.2815608
• 摩尔折射率: 94.5496 cm^3
• 极化性: 35.335106 Å^3
• 极化表面积: 84.14 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: 2
• Log P: 2.06
• LOG S: -3.29
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6