N-methyl-N-(oxan-2-ylmethyl)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 692007
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(c2c(nc1c1cnccc1)CNCC2)N(CC1OCCCC1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)c1cccnc1)CC1CCCCO1
• InChI: InChI=1S/C19H25N5O/c1-24(13-15-6-2-3-10-25-15)19-16-7-9-21-12-17(16)22-18(23-19)14-5-4-8-20-11-14/h4-5,8,11,15,21H,2-3,6-7,9-10,12-13H2,1H3
• InChIKey: AJLDGZJAXLWELP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(oxan-2-ylmethyl)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-(oxan-2-ylmethyl)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-methyl-2-pyridin-3-yl-N-(tetrahydro-2H-pyran-2-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.107165016
• LogD (pH = 7.4): 1.656215
• Log P: 2.4450545
• 摩尔折射率: 109.6097 cm^3
• 极化性: 38.150726 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.47
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4