1-[2-(dimethylamino)-6-(furan-2-ylmethyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol

• ChemBase编号: 361801
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(c2c(nc1N(C)C)CCN(C2)Cc1occc1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(nc2c1CN(CC2)Cc1ccco1)N(C)C
• InChI: InChI=1S/C19H27N5O2/c1-22(2)19-20-17-7-8-23(12-15-4-3-11-26-15)13-16(17)18(21-19)24-9-5-14(25)6-10-24/h3-4,11,14,25H,5-10,12-13H2,1-2H3
• InChIKey: VJSNTRCSLRDFDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-6-(furan-2-ylmethyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[2-(dimethylamino)-6-(furan-2-ylmethyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• 别名: 1-[2-(dimethylamino)-6-(2-furylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.31840682
• LogD (pH = 7.4): 1.5749184
• Log P: 1.6529548
• 摩尔折射率: 103.8413 cm^3
• 极化性: 38.14605 Å^3
• 极化表面积: 68.87 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: 1
• Log P: 1.54
• LOG S: -2.11
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 4