3-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 493320
• 分子式: C26H24ClN5O2
• 平均质量: 473.95406
• 单一同位素质量: 473.16185271
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1Cc2c(n(c(=O)c(c2)c2cc(Cl)ccc2)CC2CC2)CC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCc2n(c1=O)CC1CC1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C26H24ClN5O2/c1-16-23(31-10-3-9-28-26(31)29-16)25(34)30-11-8-22-19(15-30)13-21(18-4-2-5-20(27)12-18)24(33)32(22)14-17-6-7-17/h2-5,9-10,12-13,17H,6-8,11,14-15H2,1H3
• InChIKey: ZAIKWMOICIQBSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6646979
• LogD (pH = 7.4): 1.6647722
• Log P: 1.6647731
• 摩尔折射率: 134.0336 cm^3
• 极化性: 49.19465 Å^3
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.23
• LOG S: -6.17
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 4