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

• ChemBase编号: 532603
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: c12c(C(=O)N3CCCC3)nc(nc2CCN(C(=O)C2(CNCCC2)C)C1)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)C1(C)CCCNC1
• InChI: InChI=1S/C20H30N6O2/c1-20(7-5-8-22-13-20)18(28)26-11-6-15-14(12-26)16(24-19(21-2)23-15)17(27)25-9-3-4-10-25/h22H,3-13H2,1-2H3,(H,21,23,24)
• InChIKey: JNHYLDZGTBQLFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.846167
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.857676
• LogD (pH = 7.4): -1.9623113
• Log P: 0.34444252
• 摩尔折射率: 109.2272 cm^3
• 极化性: 40.71556 Å^3
• 极化表面积: 90.46 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: -0.94
• LOG S: -2.52
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 3