(2R)-2-amino-1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-methylbutan-1-one

• ChemBase编号: 466770
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)[C@H](N)C(C)C)CC2)N(C)C
• Canonical SMILES: CC([C@H](C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)N)C
• InChI: InChI=1S/C19H26N6O/c1-12(2)16(20)19(26)25-10-7-14-15(11-25)22-17(23-18(14)24(3)4)13-5-8-21-9-6-13/h5-6,8-9,12,16H,7,10-11,20H2,1-4H3/t16-/m1/s1
• InChIKey: ITBVOCMVLZILOH-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-methylbutan-1-one
• IUPAC传统名: (2R)-2-amino-1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-methylbutan-1-one
• 别名: 7-[(2R)-2-amino-3-methylbutanoyl]-N,N-dimethyl-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9065687
• LogD (pH = 7.4): 0.78183854
• Log P: 1.9182423
• 摩尔折射率: 113.1691 cm^3
• 极化性: 39.46923 Å^3
• 极化表面积: 88.24 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: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.72
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4