2-amino-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]hexan-1-one

• ChemBase编号: 362509
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(C2)C(=O)C(N)CCCC)NC
• Canonical SMILES: CCCCC(C(=O)N1CCc2c(C1)c(nc(n2)NC)C(=O)N1CCCC1)N
• InChI: InChI=1S/C19H30N6O2/c1-3-4-7-14(20)17(26)25-11-8-15-13(12-25)16(23-19(21-2)22-15)18(27)24-9-5-6-10-24/h14H,3-12,20H2,1-2H3,(H,21,22,23)
• InChIKey: VCSVNIZLHMOMLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.846166
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.094126
• LogD (pH = 7.4): -0.4814267
• Log P: 0.58523697
• 摩尔折射率: 106.0282 cm^3
• 极化性: 39.600033 Å^3
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.84
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 6