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

• ChemBase编号: 573367
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: n1c(c2c(nc1N(C)C)CCN(C2)CC1CNCC1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(nc2c1CN(CC2)CC1CCNC1)N(C)C
• InChI: InChI=1S/C19H32N6O/c1-23(2)19-21-17-6-8-24(12-14-3-7-20-11-14)13-16(17)18(22-19)25-9-4-15(26)5-10-25/h14-15,20,26H,3-13H2,1-2H3
• InChIKey: BCVRNELOALVYQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.17778
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.8847606
• LogD (pH = 7.4): -2.6589575
• Log P: 0.569582
• 摩尔折射率: 107.1124 cm^3
• 极化性: 39.842606 Å^3
• 极化表面积: 67.76 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: 2
• Log P: 0.83
• LOG S: -1.53
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 4