5-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-N-methylpyrimidin-2-amine

• ChemBase编号: 584310
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c1(C2CN(C(=O)c3cnc(nc3)NC)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCCC(C1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C19H29N7O/c1-20-19-22-12-16(13-23-19)18(27)26-9-4-6-15(14-26)17-21-7-11-25(17)10-5-8-24(2)3/h7,11-13,15H,4-6,8-10,14H2,1-3H3,(H,20,22,23)
• InChIKey: SGTBCIDQUKGVER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidine-1-carbonyl)-N-methylpyrimidin-2-amine
• 别名: 5-[(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinyl)carbonyl]-N-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.818467
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8515937
• LogD (pH = 7.4): -2.0380735
• Log P: 0.2317767
• 摩尔折射率: 108.5528 cm^3
• 极化性: 39.907692 Å^3
• 极化表面积: 79.18 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: 5
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.36
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7