1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 563929
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c12c(nc(nc1CN(C(=O)CCc1n[nH]c3c1CCCC3)CC2)C)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H28N6O/c1-13-21-18-12-26(11-10-15(18)20(22-13)25(2)3)19(27)9-8-17-14-6-4-5-7-16(14)23-24-17/h4-12H2,1-3H3,(H,23,24)
• InChIKey: HDIBOQKSOCAGCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: N,N,2-trimethyl-7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.187472
• LogD (pH = 7.4): 2.3789678
• Log P: 2.3820515
• 摩尔折射率: 107.7903 cm^3
• 极化性: 39.537666 Å^3
• 极化表面积: 78.01 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.83
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4