7-cyclopropanecarbonyl-N-(1H-indol-6-ylmethyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 624771
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NCc2cc3[nH]ccc3cc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCc1ccc2c(c1)[nH]cc2)C1CC1
• InChI: InChI=1S/C20H21N5O/c26-20(15-3-4-15)25-8-6-16-18(11-25)23-12-24-19(16)22-10-13-1-2-14-5-7-21-17(14)9-13/h1-2,5,7,9,12,15,21H,3-4,6,8,10-11H2,(H,22,23,24)
• InChIKey: YPANRRNBGATKHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopropanecarbonyl-N-(1H-indol-6-ylmethyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-cyclopropanecarbonyl-N-(1H-indol-6-ylmethyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(cyclopropylcarbonyl)-N-(1H-indol-6-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.34006
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9877228
• LogD (pH = 7.4): 2.0093708
• Log P: 2.009654
• 摩尔折射率: 101.9292 cm^3
• 极化性: 38.94693 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.24
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4