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

• ChemBase编号: 780123
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)CCc1cnccc1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)CCc1cccnc1
• InChI: InChI=1S/C22H24N6O/c1-27(2)22-18-9-13-28(20(29)6-5-16-4-3-10-24-14-16)15-19(18)25-21(26-22)17-7-11-23-12-8-17/h3-4,7-8,10-12,14H,5-6,9,13,15H2,1-2H3
• InChIKey: WTTXYDOOLAOECL-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-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: N,N-dimethyl-2-(4-pyridinyl)-7-[3-(3-pyridinyl)propanoyl]-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): 2.3012908
• LogD (pH = 7.4): 2.4200275
• Log P: 2.4217196
• 摩尔折射率: 123.4859 cm^3
• 极化性: 42.954468 Å^3
• 极化表面积: 75.11 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: 1.29
• LOG S: -1.83
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5