5-chloro-2-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]-2,3-dihydro-1H-indole

• ChemBase编号: 566469
• 分子式: C18H20ClN5O2
• 平均质量: 373.8367
• 单一同位素质量: 373.13055259
• SMILES: n1c(N2CCN(C(=O)C3Nc4c(C3)cc(cc4)Cl)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)C(=O)C1Cc2c(N1)ccc(c2)Cl
• InChI: InChI=1S/C18H20ClN5O2/c1-26-16-4-5-20-18(22-16)24-8-6-23(7-9-24)17(25)15-11-12-10-13(19)2-3-14(12)21-15/h2-5,10,15,21H,6-9,11H2,1H3
• InChIKey: BQLFIFWDQFVURS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]-2,3-dihydro-1H-indole
• IUPAC传统名: 5-chloro-2-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]-2,3-dihydro-1H-indole
• 别名: 5-chloro-2-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]carbonyl}indoline

理论计算性质

JChem

• Acid pKa: 14.735639
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3032095
• LogD (pH = 7.4): 2.3499753
• Log P: 2.3506079
• 摩尔折射率: 101.7473 cm^3
• 极化性: 37.480915 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 2.85
• LOG S: -4.36
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3