2-amino-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 738107
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1(c(=O)cccc1C)CCCNC(=O)c1nc(nc(c1)C(C)C)N
• Canonical SMILES: Nc1nc(cc(n1)C(=O)NCCCn1c(C)cccc1=O)C(C)C
• InChI: InChI=1S/C17H23N5O2/c1-11(2)13-10-14(21-17(18)20-13)16(24)19-8-5-9-22-12(3)6-4-7-15(22)23/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,19,24)(H2,18,20,21)
• InChIKey: CKRBUYMOTBMGMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-6-isopropyl-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]pyrimidine-4-carboxamide
• 别名: 2-amino-6-isopropyl-N-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.136536
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0651866
• LogD (pH = 7.4): 1.0656935
• Log P: 1.0656999
• 摩尔折射率: 96.4222 cm^3
• 极化性: 34.55798 Å^3
• 极化表面积: 101.21 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: 1.56
• LOG S: -2.93
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 6