1-[4-({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 589117
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)C)CC2)N(CC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)CN(c1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1)C
• InChI: InChI=1S/C20H25N5O2/c1-14(27)25-9-5-16-17(11-25)22-18(15-4-3-8-21-10-15)23-19(16)24(2)12-20(13-26)6-7-20/h3-4,8,10,26H,5-7,9,11-13H2,1-2H3
• InChIKey: LYVMGLSUHFABGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[4-({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: (1-{[(7-acetyl-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)(methyl)amino]methyl}cyclopropyl)methanol

理论计算性质

JChem

• Acid pKa: 15.0705385
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3349657
• LogD (pH = 7.4): 1.355832
• Log P: 1.3561043
• 摩尔折射率: 114.4347 cm^3
• 极化性: 39.68052 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.19
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5