1-(3-{[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]amino}propyl)piperidine-4-carboxamide

• ChemBase编号: 320109
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1c(cc(nc1C)C(C)C)NCCCN1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)CCCNc1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C17H29N5O/c1-12(2)15-11-16(21-13(3)20-15)19-7-4-8-22-9-5-14(6-10-22)17(18)23/h11-12,14H,4-10H2,1-3H3,(H2,18,23)(H,19,20,21)
• InChIKey: SCMVVPOOIMAIAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]amino}propyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{3-[(6-isopropyl-2-methylpyrimidin-4-yl)amino]propyl}piperidine-4-carboxamide
• 别名: 1-{3-[(6-isopropyl-2-methylpyrimidin-4-yl)amino]propyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.462006
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9839818
• LogD (pH = 7.4): -0.19363745
• Log P: 1.4640813
• 摩尔折射率: 94.7355 cm^3
• 极化性: 35.46607 Å^3
• 极化表面积: 84.14 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: 2
• Log P: 1.69
• LOG S: -2.97
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7