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

• ChemBase编号: 356601
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: n1c(c2c(nc1N(C)C)CCN(C2)C(=O)[C@H]1NCCC1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)[C@@H]1CCCN1)N(C)C
• InChI: InChI=1S/C19H30N6O2/c1-23(2)19-21-15-7-11-25(18(27)16-4-3-8-20-16)12-14(15)17(22-19)24-9-5-13(26)6-10-24/h13,16,20,26H,3-12H2,1-2H3/t16-/m0/s1
• InChIKey: HKRUMSDXQIBNGK-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177717
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.6883807
• LogD (pH = 7.4): -2.1591148
• Log P: 0.22133365
• 摩尔折射率: 106.5296 cm^3
• 极化性: 39.626263 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.47
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 3