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

• ChemBase编号: 513087
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C(OC)(C)C)CC2)N(C)C
• Canonical SMILES: COC(C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)(C)C
• InChI: InChI=1S/C19H25N5O2/c1-19(2,26-5)18(25)24-11-8-14-15(12-24)21-16(22-17(14)23(3)4)13-6-9-20-10-7-13/h6-7,9-10H,8,11-12H2,1-5H3
• InChIKey: KIPYDEVSXJDRQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-(pyridin-4-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-4-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-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9652702
• LogD (pH = 7.4): 1.9926385
• Log P: 1.992998
• 摩尔折射率: 111.9805 cm^3
• 极化性: 38.63686 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.77
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4