N,N-dimethyl-3-{1-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]piperidin-3-yl}propanamide

• ChemBase编号: 650720
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)c2cnc(nc2)c2ncccc2)CC(CCC(=O)N(C)C)CCC1
• Canonical SMILES: O=C(N(C)C)CCC1CCCN(C1)C(=O)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C20H25N5O2/c1-24(2)18(26)9-8-15-6-5-11-25(14-15)20(27)16-12-22-19(23-13-16)17-7-3-4-10-21-17/h3-4,7,10,12-13,15H,5-6,8-9,11,14H2,1-2H3
• InChIKey: UGDRNDLBQCBBOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{1-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]piperidin-3-yl}propanamide
• IUPAC传统名: N,N-dimethyl-3-{1-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]piperidin-3-yl}propanamide
• 别名: N,N-dimethyl-3-(1-{[2-(2-pyridinyl)-5-pyrimidinyl]carbonyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2221967
• LogD (pH = 7.4): 1.222234
• Log P: 1.2222345
• 摩尔折射率: 113.5729 cm^3
• 极化性: 39.66343 Å^3
• 极化表面积: 79.29 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: 5
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.87
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 5