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

• ChemBase编号: 747041
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)CC1OCCNC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccccn1)CC1CNCCO1
• InChI: InChI=1S/C20H26N6O2/c1-25(2)20-15-6-9-26(18(27)11-14-12-21-8-10-28-14)13-17(15)23-19(24-20)16-5-3-4-7-22-16/h3-5,7,14,21H,6,8-13H2,1-2H3
• InChIKey: POEZIZRABLLCKS-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-(morpholin-2-yl)ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(morpholin-2-yl)ethanone
• 别名: N,N-dimethyl-7-(morpholin-2-ylacetyl)-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5490333
• LogD (pH = 7.4): 0.17897275
• Log P: 1.2575502
• 摩尔折射率: 117.5263 cm^3
• 极化性: 41.287354 Å^3
• 极化表面积: 83.48 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: 6
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.99
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 4