3-cyclopropyl-1-[2-(dimethylamino)-4-(4-hydroxypiperidin-1-yl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one

• ChemBase编号: 443205
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: n1c(c2c(nc1N(C)C)CCN(C2)C(=O)CCC1CC1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)CCC1CC1)N(C)C
• InChI: InChI=1S/C20H31N5O2/c1-23(2)20-21-17-9-12-25(18(27)6-5-14-3-4-14)13-16(17)19(22-20)24-10-7-15(26)8-11-24/h14-15,26H,3-13H2,1-2H3
• InChIKey: WCIZBTKNAXSAKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-[2-(dimethylamino)-4-(4-hydroxypiperidin-1-yl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
• IUPAC传统名: 3-cyclopropyl-1-[2-(dimethylamino)-4-(4-hydroxypiperidin-1-yl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
• 别名: 1-[6-(3-cyclopropylpropanoyl)-2-(dimethylamino)-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): 0.8053071
• LogD (pH = 7.4): 1.4855031
• Log P: 1.5080957
• 摩尔折射率: 107.6843 cm^3
• 极化性: 39.93335 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.57
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5