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

• ChemBase编号: 364429
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C)CC2)N1CCN(CC1)CCCO
• Canonical SMILES: OCCCN1CCN(CC1)c1nc(nc2c1CCN(C2)C(=O)C)N(C)C
• InChI: InChI=1S/C18H30N6O2/c1-14(26)24-7-5-15-16(13-24)19-18(21(2)3)20-17(15)23-10-8-22(9-11-23)6-4-12-25/h25H,4-13H2,1-3H3
• InChIKey: BLFPVDKLEFGZLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-[4-(3-hydroxypropyl)piperazin-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-[4-(3-hydroxypropyl)piperazin-1-yl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 3-{4-[7-acetyl-2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.933372
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.118221
• LogD (pH = 7.4): -0.26227397
• Log P: 0.045695532
• 摩尔折射率: 104.6481 cm^3
• 极化性: 38.51087 Å^3
• 极化表面积: 76.04 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: 1
• Log P: -0.01
• LOG S: -3.14
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5