N-(2,3-dihydro-1H-inden-1-yl)-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 776224
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(NC3c4c(CC3)cccc4)ncn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NC1CCc2c1cccc2)c1cccnc1
• InChI: InChI=1S/C22H21N5O/c28-22(16-5-3-10-23-12-16)27-11-9-18-20(13-27)24-14-25-21(18)26-19-8-7-15-4-1-2-6-17(15)19/h1-6,10,12,14,19H,7-9,11,13H2,(H,24,25,26)
• InChIKey: SRYZOWWGIKJZGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-1-yl)-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(2,3-dihydro-1H-inden-1-yl)-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-(2,3-dihydro-1H-inden-1-yl)-7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.336329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2861826
• LogD (pH = 7.4): 2.3114924
• Log P: 2.311822
• 摩尔折射率: 109.5379 cm^3
• 极化性: 40.30233 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 1.63
• LOG S: -3.3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3