[2-(1-{5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperidin-2-yl)ethyl]dimethylamine

• ChemBase编号: 589702
• 分子式: C27H34N6O2
• 平均质量: 474.59786
• 单一同位素质量: 474.27432436
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C1CC1)C(=O)N1C(CCN(C)C)CCCC1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CCCCC1CCN(C)C
• InChI: InChI=1S/C27H34N6O2/c1-31(2)17-14-20-8-6-7-16-32(20)26(34)22-18-29-33(25(22)19-11-12-19)27-28-15-13-23(30-27)21-9-4-5-10-24(21)35-3/h4-5,9-10,13,15,18-20H,6-8,11-12,14,16-17H2,1-3H3
• InChIKey: PDSQLZWOFKUEGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1-{5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperidin-2-yl)ethyl]dimethylamine
• IUPAC传统名: [2-(1-{5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperidin-2-yl)ethyl]dimethylamine
• 别名: 2-[1-({5-cyclopropyl-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-2-piperidinyl]-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.28854084
• LogD (pH = 7.4): 1.742336
• Log P: 3.5998049
• 摩尔折射率: 138.169 cm^3
• 极化性: 53.357067 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.44
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6