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

• ChemBase编号: 691068
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)[C@@H](N)CCCC)CC2)N(C)C
• Canonical SMILES: CCCC[C@@H](C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)N
• InChI: InChI=1S/C20H28N6O/c1-4-5-6-16(21)20(27)26-12-9-15-17(13-26)23-18(24-19(15)25(2)3)14-7-10-22-11-8-14/h7-8,10-11,16H,4-6,9,12-13,21H2,1-3H3/t16-/m0/s1
• InChIKey: KBSHDPMMDXBGLC-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]hexan-1-one
• IUPAC传统名: (2S)-2-amino-1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]hexan-1-one
• 别名: 7-[(2S)-2-aminohexanoyl]-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): -0.39975995
• LogD (pH = 7.4): 1.309365
• Log P: 2.37782
• 摩尔折射率: 117.8995 cm^3
• 极化性: 41.31158 Å^3
• 极化表面积: 88.24 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: 1
• Log P: 1.81
• LOG S: -3.43
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 6