N-cyclopropyl-1-{1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 617042
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n1c(N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C19H30N6O/c1-20-17-6-9-21-19(23-17)24-11-7-16(8-12-24)25-10-2-3-14(13-25)18(26)22-15-4-5-15/h6,9,14-16H,2-5,7-8,10-13H2,1H3,(H,22,26)(H,20,21,23)
• InChIKey: IYDMTAKRTKUKLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[4-(methylamino)pyrimidin-2-yl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.473081
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.423704
• LogD (pH = 7.4): -1.0382124
• Log P: 1.0419232
• 摩尔折射率: 105.2133 cm^3
• 极化性: 38.992992 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.68
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5