(2R,6S)-2,6-dimethyl-4-[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine

• ChemBase编号: 647873
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(nc(nc2c1CCNC2)c1ccncc1)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)c1nc(nc2c1CCNC2)c1ccncc1
• InChI: InChI=1S/C18H23N5O/c1-12-10-23(11-13(2)24-12)18-15-5-8-20-9-16(15)21-17(22-18)14-3-6-19-7-4-14/h3-4,6-7,12-13,20H,5,8-11H2,1-2H3/t12-,13+
• InChIKey: VEBQSZFDDPYISP-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 4-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.31395224
• LogD (pH = 7.4): 1.4439447
• Log P: 2.2364948
• 摩尔折射率: 104.6661 cm^3
• 极化性: 36.306015 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -0.88
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 2