N,N-dimethyl-5-[8-methyl-4-(2-methylpiperidine-1-carbonyl)quinolin-2-yl]pyrimidin-2-amine

• ChemBase编号: 453621
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: C(=O)(c1c2c(nc(c1)c1cnc(nc1)N(C)C)c(ccc2)C)N1C(C)CCCC1
• Canonical SMILES: CC1CCCCN1C(=O)c1cc(nc2c1cccc2C)c1cnc(nc1)N(C)C
• InChI: InChI=1S/C23H27N5O/c1-15-8-7-10-18-19(22(29)28-11-6-5-9-16(28)2)12-20(26-21(15)18)17-13-24-23(25-14-17)27(3)4/h7-8,10,12-14,16H,5-6,9,11H2,1-4H3
• InChIKey: YBPVMAUSSLNXCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[8-methyl-4-(2-methylpiperidine-1-carbonyl)quinolin-2-yl]pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-[8-methyl-4-(2-methylpiperidine-1-carbonyl)quinolin-2-yl]pyrimidin-2-amine
• 别名: N,N-dimethyl-5-{8-methyl-4-[(2-methylpiperidin-1-yl)carbonyl]quinolin-2-yl}pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1052575
• LogD (pH = 7.4): 4.1056457
• Log P: 4.1056504
• 摩尔折射率: 116.2562 cm^3
• 极化性: 45.893543 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.75
• LOG S: -5.24
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3