5-cyclopropyl-N-(1,4-dioxan-2-ylmethyl)-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 728140
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: c1(c(n(c2nc3c4c(cc(cc4)OC)CCc3cn2)nc1)C1CC1)C(=O)N(CC1OCCOC1)C
• Canonical SMILES: COc1ccc2c(c1)CCc1c2nc(nc1)n1ncc(c1C1CC1)C(=O)N(CC1COCCO1)C
• InChI: InChI=1S/C26H29N5O4/c1-30(14-20-15-34-9-10-35-20)25(32)22-13-28-31(24(22)16-3-4-16)26-27-12-18-6-5-17-11-19(33-2)7-8-21(17)23(18)29-26/h7-8,11-13,16,20H,3-6,9-10,14-15H2,1-2H3
• InChIKey: FSYZAUHSJZLUFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-(1,4-dioxan-2-ylmethyl)-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-(1,4-dioxan-2-ylmethyl)-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-methylpyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-(1,4-dioxan-2-ylmethyl)-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.9684687
• LogD (pH = 7.4): 2.9684753
• Log P: 2.9684753
• 摩尔折射率: 131.5407 cm^3
• 极化性: 50.488167 Å^3
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.23
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 5