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

• ChemBase编号: 631354
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)Cc1onc(c1)C)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)Cc1onc(c1)C
• InChI: InChI=1S/C18H24N6O2/c1-12-9-13(26-22-12)10-23-8-5-15-14(11-23)16(21-18(19-2)20-15)17(25)24-6-3-4-7-24/h9H,3-8,10-11H2,1-2H3,(H,19,20,21)
• InChIKey: VCFZUJMRTQRUIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.061825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.20818035
• LogD (pH = 7.4): 0.42383265
• Log P: 0.44243833
• 摩尔折射率: 100.701 cm^3
• 极化性: 36.465397 Å^3
• 极化表面积: 87.39 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: 6
• 质子供体: 1
• Log P: -1.52
• LOG S: -1.81
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 4