2-(cyclopropylmethyl)-7-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 773658
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1Cc2c(c(=O)[nH]c(n2)CC2CC2)CC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)CC1CC1
• InChI: InChI=1S/C20H21N5O3/c1-11-2-5-17(28-11)14-9-15(24-23-14)20(27)25-7-6-13-16(10-25)21-18(22-19(13)26)8-12-3-4-12/h2,5,9,12H,3-4,6-8,10H2,1H3,(H,23,24)(H,21,22,26)
• InChIKey: YLPSQHHUTBVVEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-7-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(cyclopropylmethyl)-7-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(cyclopropylmethyl)-7-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.547204
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8430027
• LogD (pH = 7.4): 0.8145133
• Log P: 0.8433782
• 摩尔折射率: 103.8505 cm^3
• 极化性: 39.356766 Å^3
• 极化表面积: 103.59 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: 2
• Log P: 0.88
• LOG S: -2.72
• 极化表面积: 107.88 Å^2
• 可自由旋转的化学键: 4