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

• ChemBase编号: 720344
• 分子式: C14H24N6O
• 平均质量: 292.37996
• 单一同位素质量: 292.20115942
• SMILES: n1c(nccc1NC)NCCCN1CCC(C(=O)N)CC1
• Canonical SMILES: CNc1ccnc(n1)NCCCN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C14H24N6O/c1-16-12-3-7-18-14(19-12)17-6-2-8-20-9-4-11(5-10-20)13(15)21/h3,7,11H,2,4-6,8-10H2,1H3,(H2,15,21)(H2,16,17,18,19)
• InChIKey: YWRDRCFXQNDHRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.886479
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.668172
• LogD (pH = 7.4): -2.0091195
• Log P: -0.38669243
• 摩尔折射率: 86.458 cm^3
• 极化性: 31.250069 Å^3
• 极化表面积: 96.17 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: 3
• Log P: 0.57
• LOG S: -1.82
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 7