N-methyl-6-(piperidin-3-ylmethyl)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase编号: 371524
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)CC1CNCCC1)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)CC1CCCNC1
• InChI: InChI=1S/C19H30N6O/c1-20-19-22-16-6-10-24(12-14-5-4-7-21-11-14)13-15(16)17(23-19)18(26)25-8-2-3-9-25/h14,21H,2-13H2,1H3,(H,20,22,23)
• InChIKey: QPOYBGBVXQOXQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-(piperidin-3-ylmethyl)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: N-methyl-6-(piperidin-3-ylmethyl)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: N-methyl-6-(3-piperidinylmethyl)-4-(1-pyrrolidinylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.061861
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.676858
• LogD (pH = 7.4): -2.4070547
• Log P: 0.4479642
• 摩尔折射率: 105.053 cm^3
• 极化性: 39.090717 Å^3
• 极化表面积: 73.39 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: -0.84
• LOG S: -2.41
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4