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

• ChemBase编号: 475616
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)CCOC)CC2)N(C)C
• Canonical SMILES: COCCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C18H23N5O2/c1-22(2)18-14-6-10-23(16(24)7-11-25-3)12-15(14)20-17(21-18)13-4-8-19-9-5-13/h4-5,8-9H,6-7,10-12H2,1-3H3
• InChIKey: GFJFMFXXMSSXOK-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]-3-methoxypropan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-methoxypropan-1-one
• 别名: 7-(3-methoxypropanoyl)-N,N-dimethyl-2-(4-pyridinyl)-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): 1.3625649
• LogD (pH = 7.4): 1.3899804
• Log P: 1.3903406
• 摩尔折射率: 107.4727 cm^3
• 极化性: 36.797115 Å^3
• 极化表面积: 71.45 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: 0
• Log P: 0.57
• LOG S: -2.18
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5