1-[4-(dimethylamino)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-methoxy-2-methylpropan-1-one

• ChemBase编号: 371941
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C(OC)(C)C)CC2)N(C)C
• Canonical SMILES: COC(C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccn1)(C)C
• InChI: InChI=1S/C19H25N5O2/c1-19(2,26-5)18(25)24-11-9-13-15(12-24)21-16(22-17(13)23(3)4)14-8-6-7-10-20-14/h6-8,10H,9,11-12H2,1-5H3
• InChIKey: RVMFRRSQXKRSTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-methoxy-2-methylpropan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-methoxy-2-methylpropan-1-one
• 别名: 7-(2-methoxy-2-methylpropanoyl)-N,N-dimethyl-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.93
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.378717
• LogD (pH = 7.4): 2.3800936
• Log P: 2.3801112
• 摩尔折射率: 111.6085 cm^3
• 极化性: 38.645138 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6