N,N-dimethyl-2-phenyl-7-[(2R)-pyrrolidine-2-carbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 832975
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)[C@@H]1NCCC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1)[C@H]1CCCN1
• InChI: InChI=1S/C20H25N5O/c1-24(2)19-15-10-12-25(20(26)16-9-6-11-21-16)13-17(15)22-18(23-19)14-7-4-3-5-8-14/h3-5,7-8,16,21H,6,9-13H2,1-2H3/t16-/m1/s1
• InChIKey: IHJWZLQBJXOKGO-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-phenyl-7-[(2R)-pyrrolidine-2-carbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-2-phenyl-7-[(2R)-pyrrolidine-2-carbonyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-2-phenyl-7-D-prolyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.662061
• LogD (pH = 7.4): 0.32224417
• Log P: 2.69509
• 摩尔折射率: 113.8974 cm^3
• 极化性: 39.638893 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.12
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3