N-{3-[cyclopentyl(methyl)amino]propyl}-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 386255
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(C(=O)NCCCN(C2CCCC2)C)cnc(nc1)C(C)C
• Canonical SMILES: CC(c1ncc(cn1)C(=O)NCCCN(C1CCCC1)C)C
• InChI: InChI=1S/C17H28N4O/c1-13(2)16-19-11-14(12-20-16)17(22)18-9-6-10-21(3)15-7-4-5-8-15/h11-13,15H,4-10H2,1-3H3,(H,18,22)
• InChIKey: YINLDPSDYWGPKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[cyclopentyl(methyl)amino]propyl}-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{3-[cyclopentyl(methyl)amino]propyl}-2-isopropylpyrimidine-5-carboxamide
• 别名: N-{3-[cyclopentyl(methyl)amino]propyl}-2-isopropylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.184019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5000293
• LogD (pH = 7.4): -0.6248336
• Log P: 2.1037989
• 摩尔折射率: 89.8209 cm^3
• 极化性: 34.19312 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.73
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7