5-{[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 382843
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(=O)[nH]c(=O)[nH]c1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CN1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H19N5O2/c27-20-14(10-22-21(28)23-20)11-26-9-8-18-17(12-26)19(25-24-18)16-7-3-5-13-4-1-2-6-15(13)16/h1-7,10H,8-9,11-12H2,(H,24,25)(H2,22,23,27,28)
• InChIKey: JZKPDJYGTWTCTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.675354
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.19116864
• LogD (pH = 7.4): 1.4220642
• Log P: 1.7506326
• 摩尔折射率: 106.6398 cm^3
• 极化性: 42.503555 Å^3
• 极化表面积: 90.12 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: 3
• Log P: 3.04
• LOG S: -4.52
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 3